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PUBCHEM-ZINC05382889

 MMsINC code: MMs03253277
Type: Neutral
Formula: C24H21N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)(Cc1ccccc1)C#CC
InChI:   InChI=1/C24H21N3/c1-2-17-24(18-20-11-5-3-6-12-20,19-21-13-7-4-8-14-21)27-23-16-10-9-15-22(23)25-26-27/h3-16H,18-19H2,1H3

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Potential Energy
Epot(MMFF94)=107.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.453 g/mol  logS: -5.95846  SlogP: 4.94675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341395  Sterimol/B1: 1.969  Sterimol/B2: 5.28017  Sterimol/B3: 6.92748
  Sterimol/B4: 7.46601  Sterimol/L: 14.5169 
 
 Surface and Volume Properties
  Accessible surface: 594.922  Positive charged surface: 328.79  Negative charged surface: 266.131  Volume: 363.125
  Hydrophobic surface: 555.368  Hydrophilic surface: 39.554
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.