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CHEMDIV-ZINC06803559

 MMsINC code: MMs01030713
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1cc(C2NC(N=C(C2)c2ccc(OC)cc2)c2cccnc2)c(O)cc1
InChI:   InChI=1/C22H20ClN3O2/c1-28-17-7-4-14(5-8-17)19-12-20(18-11-16(23)6-9-21(18)27)26-22(25-19)15-3-2-10-24-13-15/h2-11,13,20,22,26-27H,12H2,1H3/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -4.16337  SlogP: 4.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798616  Sterimol/B1: 4.21923  Sterimol/B2: 4.67464  Sterimol/B3: 5.0217
  Sterimol/B4: 9.21882  Sterimol/L: 16.4835 
 
 Surface and Volume Properties
  Accessible surface: 648.987  Positive charged surface: 396.824  Negative charged surface: 252.163  Volume: 366.375
  Hydrophobic surface: 564.664  Hydrophilic surface: 84.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.