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CHEMBRIDGE-ZINC04007816

 MMsINC code: MMs00758677
Type: Tautomer
Formula: C18H23ClN2
SMILES:   Clc1ccccc1N1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C18H23ClN2/c19-17-3-1-2-4-18(17)21-9-7-20(8-10-21)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.849 g/mol  logS: -3.51654  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084442  Sterimol/B1: 2.48301  Sterimol/B2: 3.29969  Sterimol/B3: 4.26924
  Sterimol/B4: 6.20322  Sterimol/L: 15.9999 
 
 Surface and Volume Properties
  Accessible surface: 544.038  Positive charged surface: 368.406  Negative charged surface: 175.631  Volume: 306.375
  Hydrophobic surface: 501.411  Hydrophilic surface: 42.627
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00758676
CHEMBRIDGE-ZINC04007816