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NCID-ZINC01615888

 MMsINC code: MMs02265524
Type: Tautomer
Formula: C23H28ClN
SMILES:   Clc1ccc(cc1)C(CCN1CC2CC(CC2)CC1)c1ccccc1
InChI:   InChI=1/C23H28ClN/c24-22-10-8-21(9-11-22)23(20-4-2-1-3-5-20)13-15-25-14-12-18-6-7-19(16-18)17-25/h1-5,8-11,18-19,23H,6-7,12-17H2/t18-,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.937 g/mol  logS: -5.46719  SlogP: 5.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156258  Sterimol/B1: 2.42375  Sterimol/B2: 3.32684  Sterimol/B3: 4.90886
  Sterimol/B4: 10.0214  Sterimol/L: 15.3425 
 
 Surface and Volume Properties
  Accessible surface: 623.464  Positive charged surface: 390.979  Negative charged surface: 232.485  Volume: 363.375
  Hydrophobic surface: 623.464  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02265523
NCID-ZINC01615888