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CHEMDIV-ZINC03911620

 MMsINC code: MMs00921013
Type: Tautomer
Formula: C23H20N4
SMILES:   [nH]1cc(c2c1cccc2)-c1nc2n(c1Nc1ccc(cc1)C)C(=CC=C2)C
InChI:   InChI=1/C23H20N4/c1-15-10-12-17(13-11-15)25-23-22(26-21-9-5-6-16(2)27(21)23)19-14-24-20-8-4-3-7-18(19)20/h3-14,24-25H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -6.01246  SlogP: 5.97102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215564  Sterimol/B1: 2.07585  Sterimol/B2: 2.53358  Sterimol/B3: 5.93896
  Sterimol/B4: 11.4491  Sterimol/L: 14.3501 
 
 Surface and Volume Properties
  Accessible surface: 609.775  Positive charged surface: 350.401  Negative charged surface: 253.156  Volume: 355.625
  Hydrophobic surface: 546.032  Hydrophilic surface: 63.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs00921012
CHEMDIV-ZINC03911620