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PUBCHEM-ZINC00641966

 MMsINC code: MMs02718608
Type: Neutral
Formula: C24H21N3
SMILES:   n1c(cc(cc1-c1nccc(c1)C)-c1ccc(cc1)C)-c1nccc(c1)C
InChI:   InChI=1/C24H21N3/c1-16-4-6-19(7-5-16)20-14-23(21-12-17(2)8-10-25-21)27-24(15-20)22-13-18(3)9-11-26-22/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.453 g/mol  logS: -6.18656  SlogP: 5.79786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00618785  Sterimol/B1: 2.5121  Sterimol/B2: 2.51248  Sterimol/B3: 7.20136
  Sterimol/B4: 7.2014  Sterimol/L: 16.1805 
 
 Surface and Volume Properties
  Accessible surface: 667.271  Positive charged surface: 403.543  Negative charged surface: 252.825  Volume: 369
  Hydrophobic surface: 621.269  Hydrophilic surface: 46.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.