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COMGENEX-ZINC04381242

 MMsINC code: MMs01135489
Type: Tautomer
Formula: C22H20ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(c1NCc1ccccc1)C(=CC(=C2)C)C
InChI:   InChI=1/C22H20ClN3/c1-15-12-16(2)26-20(13-15)25-21(18-8-10-19(23)11-9-18)22(26)24-14-17-6-4-3-5-7-17/h3-13,24H,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.876 g/mol  logS: -6.25737  SlogP: 6.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471289  Sterimol/B1: 2.99855  Sterimol/B2: 3.1286  Sterimol/B3: 6.03433
  Sterimol/B4: 7.2018  Sterimol/L: 15.2509 
 
 Surface and Volume Properties
  Accessible surface: 609.863  Positive charged surface: 306.432  Negative charged surface: 303.431  Volume: 354.625
  Hydrophobic surface: 588.881  Hydrophilic surface: 20.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01135488
COMGENEX-ZINC04381242