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IBS-ZINC02322168

 MMsINC code: MMs01831895
Type: Tautomer
Formula: C25H24N2
SMILES:   [nH]1c(c(nc1-c1cc(ccc1C)C)-c1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H24N2/c1-16-10-11-18(3)22(14-16)25-26-23(20-8-6-5-7-9-20)24(27-25)21-13-12-17(2)19(4)15-21/h5-15H,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.481 g/mol  logS: -9.3608  SlogP: 6.64438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474467  Sterimol/B1: 3.003  Sterimol/B2: 3.6713  Sterimol/B3: 6.28544
  Sterimol/B4: 6.48787  Sterimol/L: 16.9473 
 
 Surface and Volume Properties
  Accessible surface: 654.356  Positive charged surface: 398.361  Negative charged surface: 255.995  Volume: 373.875
  Hydrophobic surface: 639.691  Hydrophilic surface: 14.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01831894
IBS-ZINC02322168