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CHEMBRIDGE-ZINC00729232

 MMsINC code: MMs00642560
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1ccc(N2CCN(CC2)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C20H25ClN2O3/c1-24-18-12-15(13-19(25-2)20(18)26-3)14-22-8-10-23(11-9-22)17-6-4-16(21)5-7-17/h4-7,12-13H,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -4.01235  SlogP: 3.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947405  Sterimol/B1: 2.19519  Sterimol/B2: 3.31889  Sterimol/B3: 5.34188
  Sterimol/B4: 9.44077  Sterimol/L: 18.8692 
 
 Surface and Volume Properties
  Accessible surface: 662.175  Positive charged surface: 490.321  Negative charged surface: 171.854  Volume: 362.25
  Hydrophobic surface: 619.536  Hydrophilic surface: 42.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00642561
CHEMBRIDGE-ZINC00729232