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


CHEMBRIDGE-ZINC04810345

 MMsINC code: MMs00788912
Type: Tautomer
Formula: C22H23N5O3
SMILES:   O=C1/C(=C(/O)\c2n3c(nc2C)C=CC=C3)/C(N(CCN(C)C)C1=O)c1ccncc1
InChI:   InChI=1/C22H23N5O3/c1-14-18(26-11-5-4-6-16(26)24-14)20(28)17-19(15-7-9-23-10-8-15)27(13-12-25(2)3)22(30)21(17)29/h4-11,19,28H,12-13H2,1-3H3/b20-17-/t19-/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)=98.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -2.1995  SlogP: 2.16282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234929  Sterimol/B1: 3.93652  Sterimol/B2: 4.97833  Sterimol/B3: 5.61323
  Sterimol/B4: 8.37713  Sterimol/L: 14.51 
 
 Surface and Volume Properties
  Accessible surface: 628.722  Positive charged surface: 429.733  Negative charged surface: 198.99  Volume: 385.25
  Hydrophobic surface: 493.555  Hydrophilic surface: 135.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00788911
CHEMBRIDGE-ZINC04810345