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CHEMBRIDGE-ZINC02489767

 MMsINC code: MMs00710687
Type: Neutral
Formula: C18H21Cl2NO
SMILES:   Clc1cc(Cl)cc(CN(Cc2ccccc2)CCCC)c1O
InChI:   InChI=1/C18H21Cl2NO/c1-2-3-9-21(12-14-7-5-4-6-8-14)13-15-10-16(19)11-17(20)18(15)22/h4-8,10-11,22H,2-3,9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.278 g/mol  logS: -5.17506  SlogP: 6.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134557  Sterimol/B1: 2.30253  Sterimol/B2: 3.45544  Sterimol/B3: 3.57818
  Sterimol/B4: 9.95619  Sterimol/L: 13.9813 
 
 Surface and Volume Properties
  Accessible surface: 580.148  Positive charged surface: 300.679  Negative charged surface: 279.469  Volume: 323.75
  Hydrophobic surface: 513.818  Hydrophilic surface: 66.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00710688
CHEMBRIDGE-ZINC02489767