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CHEMDIV-ZINC04970020

 MMsINC code: MMs00975545
Type: Neutral
Formula: C25H21N3
SMILES:   n1n(c2c(cnc3c2cccc3)c1-c1ccc(cc1)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H21N3/c1-16-8-11-19(12-9-16)24-22-15-26-23-7-5-4-6-21(23)25(22)28(27-24)20-13-10-17(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)=145.188 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: 0.0422817  Sterimol/B1: 3.39927  Sterimol/B2: 3.79414  Sterimol/B3: 4.32492
  Sterimol/B4: 8.7187  Sterimol/L: 17.2662 
 
 Surface and Volume Properties
  Accessible surface: 640.424  Positive charged surface: 367.699  Negative charged surface: 263.179  Volume: 369.125
  Hydrophobic surface: 603.636  Hydrophilic surface: 36.788
 
 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.