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NCID-ZINC01870451

 MMsINC code: MMs02376151
Type: Tautomer
Formula: C15H16IN
SMILES:   Ic1ccccc1CN(Cc1ccccc1)C
InChI:   InChI=1/C15H16IN/c1-17(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)16/h2-10H,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.204 g/mol  logS: -4.01575  SlogP: 4.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111676  Sterimol/B1: 2.44983  Sterimol/B2: 2.53034  Sterimol/B3: 4.22775
  Sterimol/B4: 6.48167  Sterimol/L: 13.87 
 
 Surface and Volume Properties
  Accessible surface: 472.939  Positive charged surface: 261.962  Negative charged surface: 210.976  Volume: 266.625
  Hydrophobic surface: 460.27  Hydrophilic surface: 12.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02376150
NCID-ZINC01870451