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PUBCHEM-ZINC06228438

 MMsINC code: MMs03623470
Type: Neutral
Formula: C22H17ClN4O2
SMILES:   Clc1ccccc1\C=C\C(=O)n1nc(nc1NCc1ccccc1)-c1occc1
InChI:   InChI=1/C22H17ClN4O2/c23-18-10-5-4-9-17(18)12-13-20(28)27-22(24-15-16-7-2-1-3-8-16)25-21(26-27)19-11-6-14-29-19/h1-14H,15H2,(H,24,25,26)/b13-12+

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Potential Energy
Epot(MMFF94)=106.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.857 g/mol  logS: -7.69192  SlogP: 5.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314157  Sterimol/B1: 3.61718  Sterimol/B2: 3.6179  Sterimol/B3: 3.70668
  Sterimol/B4: 11.8966  Sterimol/L: 17.8019 
 
 Surface and Volume Properties
  Accessible surface: 715.597  Positive charged surface: 343.219  Negative charged surface: 372.378  Volume: 373.75
  Hydrophobic surface: 619.81  Hydrophilic surface: 95.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.