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CHEMBRIDGE-ZINC00761361

 MMsINC code: MMs00644376
Type: Tautomer
Formula: C18H20N2
SMILES:   [nH]1cc(c2c1cccc2)CN(CCc1ccccc1)C
InChI:   InChI=1/C18H20N2/c1-20(12-11-15-7-3-2-4-8-15)14-16-13-19-18-10-6-5-9-17(16)18/h2-10,13,19H,11-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.3756  SlogP: 4.10877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338508  Sterimol/B1: 2.60029  Sterimol/B2: 3.50418  Sterimol/B3: 3.84324
  Sterimol/B4: 5.70006  Sterimol/L: 16.9351 
 
 Surface and Volume Properties
  Accessible surface: 530.747  Positive charged surface: 332.368  Negative charged surface: 195.026  Volume: 283.625
  Hydrophobic surface: 473.82  Hydrophilic surface: 56.927
 
 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:


MMs00644375
CHEMBRIDGE-ZINC00761361