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PUBCHEM-ZINC01999593

 MMsINC code: MMs02841936
Type: Neutral
Formula: C20H24ClNO2
SMILES:   Clc1ccccc1CCC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-16(15)18(22)9-8-14-6-4-5-7-17(14)21/h4-7,12-13,18H,8-11H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.767 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: 0.147193  Sterimol/B1: 2.42934  Sterimol/B2: 2.98265  Sterimol/B3: 4.79848
  Sterimol/B4: 9.49192  Sterimol/L: 15.3413 
 
 Surface and Volume Properties
  Accessible surface: 566.263  Positive charged surface: 416.358  Negative charged surface: 149.906  Volume: 340
  Hydrophobic surface: 548.824  Hydrophilic surface: 17.439
 
 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


MMs02841937
PUBCHEM-ZINC01999593