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ENAMINE-ZINC03436591

 MMsINC code: MMs01441032
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C(Nc1cc(ccc1)C#N)C(NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H21N3O/c1-17(23(27)26-21-14-8-9-18(15-21)16-24)25-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,17,22,25H,1H3,(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.56785  SlogP: 4.35998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127828  Sterimol/B1: 3.42709  Sterimol/B2: 3.92671  Sterimol/B3: 5.21054
  Sterimol/B4: 8.1706  Sterimol/L: 15.446 
 
 Surface and Volume Properties
  Accessible surface: 651.825  Positive charged surface: 361.604  Negative charged surface: 290.221  Volume: 362.5
  Hydrophobic surface: 514.237  Hydrophilic surface: 137.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01441033
ENAMINE-ZINC03436591