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CHEMBRIDGE-ZINC04811232

 MMsINC code: MMs00789768
Type: Tautomer
Formula: C19H25ClN2
SMILES:   Clc1ccccc1NC1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C19H25ClN2/c20-18-3-1-2-4-19(18)21-17-7-9-22(10-8-17)13-16-12-14-5-6-15(16)11-14/h1-6,14-17,21H,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)=88.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.876 g/mol  logS: -3.78913  SlogP: 4.4285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757575  Sterimol/B1: 2.37881  Sterimol/B2: 3.03519  Sterimol/B3: 4.59212
  Sterimol/B4: 5.76038  Sterimol/L: 16.8139 
 
 Surface and Volume Properties
  Accessible surface: 578.818  Positive charged surface: 390.582  Negative charged surface: 188.236  Volume: 321.875
  Hydrophobic surface: 545.283  Hydrophilic surface: 33.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00789767
CHEMBRIDGE-ZINC04811232