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CHEMDIV-ZINC06745424

 MMsINC code: MMs01008922
Type: Tautomer
Formula: C22H19N3
SMILES:   [nH]1c(c(nc1-c1cccnc1)-c1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C22H19N3/c1-15-10-11-18(13-16(15)2)21-20(17-7-4-3-5-8-17)24-22(25-21)19-9-6-12-23-14-19/h3-14H,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -7.15482  SlogP: 5.42254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444822  Sterimol/B1: 2.49403  Sterimol/B2: 3.82056  Sterimol/B3: 3.82073
  Sterimol/B4: 8.99942  Sterimol/L: 16.1769 
 
 Surface and Volume Properties
  Accessible surface: 599.468  Positive charged surface: 384.887  Negative charged surface: 214.581  Volume: 332.875
  Hydrophobic surface: 564.519  Hydrophilic surface: 34.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01008921
CHEMDIV-ZINC06745424