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PUBCHEM-ZINC01999583

 MMsINC code: MMs02841926
Type: Neutral
Formula: C20H24ClNO2
SMILES:   Clc1ccc(cc1)CCC1N(CCc2c1ccc(OC)c2OC)C
InChI:   InChI=1/C20H24ClNO2/c1-22-13-12-17-16(9-11-19(23-2)20(17)24-3)18(22)10-6-14-4-7-15(21)8-5-14/h4-5,7-9,11,18H,6,10,12-13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.87 g/mol  logS: -4.30639  SlogP: 4.61444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145462  Sterimol/B1: 2.35117  Sterimol/B2: 3.04962  Sterimol/B3: 4.9883
  Sterimol/B4: 8.75968  Sterimol/L: 15.4899 
 
 Surface and Volume Properties
  Accessible surface: 592.831  Positive charged surface: 409.034  Negative charged surface: 183.797  Volume: 341.625
  Hydrophobic surface: 579.659  Hydrophilic surface: 13.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02841927
PUBCHEM-ZINC01999583