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


COMGENEX-ZINC06696905

 MMsINC code: MMs01188799
Type: Ionized
Formula: C19H21N4O4-
SMILES:   o1cccc1Cn1c2c(nc1CCNC(=O)NC(C)C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C19H22N4O4/c1-12(2)21-19(26)20-8-7-17-22-15-10-13(18(24)25)5-6-16(15)23(17)11-14-4-3-9-27-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,25)(H2,20,21,26)/p-1

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)=0.883386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.401 g/mol  logS: -3.98297  SlogP: 1.55757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529175  Sterimol/B1: 3.00367  Sterimol/B2: 3.72924  Sterimol/B3: 4.27372
  Sterimol/B4: 7.09428  Sterimol/L: 18.9682 
 
 Surface and Volume Properties
  Accessible surface: 635.416  Positive charged surface: 388.469  Negative charged surface: 246.947  Volume: 348.125
  Hydrophobic surface: 422.337  Hydrophilic surface: 213.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01188798
COMGENEX-ZINC06696905