logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01797560

 MMsINC code: MMs00698042
Type: Neutral
Formula: C24H20N4O4
SMILES:   o1c2c(cc1C(=O)C=1C(N(CCCn3ccnc3)C(=O)C=1O)c1ccncc1)cccc2
InChI:   InChI=1/C24H20N4O4/c29-22(19-14-17-4-1-2-5-18(17)32-19)20-21(16-6-8-25-9-7-16)28(24(31)23(20)30)12-3-11-27-13-10-26-15-27/h1-2,4-10,13-15,21,30H,3,11-12H2/t21-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=68.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -4.69705  SlogP: 4.0548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188469  Sterimol/B1: 3.43642  Sterimol/B2: 5.17398  Sterimol/B3: 6.00178
  Sterimol/B4: 10.1037  Sterimol/L: 15.9496 
 
 Surface and Volume Properties
  Accessible surface: 712.67  Positive charged surface: 467.896  Negative charged surface: 238.923  Volume: 396.625
  Hydrophobic surface: 551.417  Hydrophilic surface: 161.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00698044
CHEMBRIDGE-ZINC01797560


MMs00698045
CHEMBRIDGE-ZINC01797560


MMs00698043
CHEMBRIDGE-ZINC01797560