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KEYORGANICS-ZINC01383362

 MMsINC code: MMs02094636
Type: Tautomer
Formula: C22H20ClN3
SMILES:   Clc1ncc(cc1)-c1nc2cc(C)c(cc2n1Cc1ccc(cc1)C)C
InChI:   InChI=1/C22H20ClN3/c1-14-4-6-17(7-5-14)13-26-20-11-16(3)15(2)10-19(20)25-22(26)18-8-9-21(23)24-12-18/h4-12H,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.876 g/mol  logS: -7.36132  SlogP: 5.99166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12245  Sterimol/B1: 2.16903  Sterimol/B2: 2.51478  Sterimol/B3: 5.06863
  Sterimol/B4: 10.3449  Sterimol/L: 15.3095 
 
 Surface and Volume Properties
  Accessible surface: 617.348  Positive charged surface: 332.257  Negative charged surface: 285.09  Volume: 354.75
  Hydrophobic surface: 564.876  Hydrophilic surface: 52.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02094635
KEYORGANICS-ZINC01383362