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


ANALYTICONDISCOVERY-ZINC03841166

 MMsINC code: MMs00027982
Type: Neutral
Formula: C25H26N4O4
SMILES:   O=C1N2C(CC(NC(=O)C(O)c3ccccc3)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc
2
InChI:   InChI=1/C25H26N4O4/c30-22(15-6-2-1-3-7-15)24(32)27-17-10-11-29-21(13-17)23(31)28-20(25(29)33)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,14,17,20-22,26,30H,10-13H2,(H,27,32)(H,28,31)/t17-,20+,21-,22-/m0/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)=144.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.507 g/mol  logS: -4.38811  SlogP: 1.51367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391313  Sterimol/B1: 2.53921  Sterimol/B2: 3.5167  Sterimol/B3: 3.90053
  Sterimol/B4: 8.37968  Sterimol/L: 19.8697 
 
 Surface and Volume Properties
  Accessible surface: 720.134  Positive charged surface: 423.726  Negative charged surface: 292.042  Volume: 414.625
  Hydrophobic surface: 511.537  Hydrophilic surface: 208.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.