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CHEMDIV-ZINC04969937

 MMsINC code: MMs00975499
Type: Neutral
Formula: C25H21N3
SMILES:   n1n(c2c(cnc3cc(ccc23)C)c1-c1ccccc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H21N3/c1-16-9-12-21-23(13-16)26-15-22-24(19-7-5-4-6-8-19)27-28(25(21)22)20-11-10-17(2)18(3)14-20/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -7.79095  SlogP: 6.16596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553499  Sterimol/B1: 2.35147  Sterimol/B2: 3.22136  Sterimol/B3: 4.0765
  Sterimol/B4: 11.8051  Sterimol/L: 16.2162 
 
 Surface and Volume Properties
  Accessible surface: 637.646  Positive charged surface: 367.033  Negative charged surface: 261.736  Volume: 368.625
  Hydrophobic surface: 601.35  Hydrophilic surface: 36.296
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.