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


ANALYTICONDISCOVERY-ZINC04235935

 MMsINC code: MMs00031680
Type: Neutral
Formula: C25H22N4O4
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)c3cccnc3)C2=O)cc
1
InChI:   InChI=1/C25H22N4O4/c1-33-19-7-4-16(5-8-19)17-6-9-21-20(13-17)25(32)29-12-11-28(15-22(29)23(30)27-21)24(31)18-3-2-10-26-14-18/h2-10,13-14,22H,11-12,15H2,1H3,(H,27,30)/t22-/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)=193.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.475 g/mol  logS: -4.97789  SlogP: 2.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120637  Sterimol/B1: 2.50559  Sterimol/B2: 4.70524  Sterimol/B3: 5.69304
  Sterimol/B4: 7.34775  Sterimol/L: 19.1601 
 
 Surface and Volume Properties
  Accessible surface: 697.34  Positive charged surface: 451.949  Negative charged surface: 234.014  Volume: 404.25
  Hydrophobic surface: 549.368  Hydrophilic surface: 147.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.