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CHEMDIV-ZINC00205714

 MMsINC code: MMs00839571
Type: Tautomer
Formula: C17H18N2
SMILES:   [nH]1cc(c2c1cccc2)CN(Cc1ccccc1)C
InChI:   InChI=1/C17H18N2/c1-19(12-14-7-3-2-4-8-14)13-15-11-18-17-10-6-5-9-16(15)17/h2-11,18H,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -3.31413  SlogP: 4.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101792  Sterimol/B1: 2.47888  Sterimol/B2: 2.9452  Sterimol/B3: 4.32957
  Sterimol/B4: 6.56672  Sterimol/L: 14.0402 
 
 Surface and Volume Properties
  Accessible surface: 494.264  Positive charged surface: 312.587  Negative charged surface: 177.656  Volume: 266.625
  Hydrophobic surface: 438.914  Hydrophilic surface: 55.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00839570
CHEMDIV-ZINC00205714