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PUBCHEM-ZINC01998275

 MMsINC code: MMs02840687
Type: Neutral
Formula: C19H22ClNO2
SMILES:   Clc1ccc(cc1)CCC1N(CCc2c1ccc(OC)c2O)C
InChI:   InChI=1/C19H22ClNO2/c1-21-12-11-16-15(8-10-18(23-2)19(16)22)17(21)9-5-13-3-6-14(20)7-4-13/h3-4,6-8,10,17,22H,5,9,11-12H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.843 g/mol  logS: -3.89406  SlogP: 4.31144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838793  Sterimol/B1: 2.34515  Sterimol/B2: 2.93043  Sterimol/B3: 3.97926
  Sterimol/B4: 8.79638  Sterimol/L: 15.5494 
 
 Surface and Volume Properties
  Accessible surface: 570.061  Positive charged surface: 374.88  Negative charged surface: 195.18  Volume: 322.125
  Hydrophobic surface: 520.141  Hydrophilic surface: 49.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02840688
PUBCHEM-ZINC01998275