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NCID-ZINC01730498

 MMsINC code: MMs02353401
Type: Tautomer
Formula: C16H23N
SMILES:   N(CC=1CCCCC=1)(Cc1ccccc1)CC
InChI:   InChI=1/C16H23N/c1-2-17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3,5-6,9-11H,2,4,7-8,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.367 g/mol  logS: -3.35552  SlogP: 4.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114149  Sterimol/B1: 2.22717  Sterimol/B2: 3.50837  Sterimol/B3: 3.69882
  Sterimol/B4: 7.25743  Sterimol/L: 13.9835 
 
 Surface and Volume Properties
  Accessible surface: 481.044  Positive charged surface: 341.14  Negative charged surface: 139.904  Volume: 261.625
  Hydrophobic surface: 444.28  Hydrophilic surface: 36.764
 
 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:


MMs02353400
NCID-ZINC01730498