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PUBCHEM-ZINC02745781

 MMsINC code: MMs02915437
Type: Neutral
Formula: C19H24ClNO2
SMILES:   Clc1cc(cc(OC)c1OCCCC)CNCc1ccccc1
InChI:   InChI=1/C19H24ClNO2/c1-3-4-10-23-19-17(20)11-16(12-18(19)22-2)14-21-13-15-8-6-5-7-9-15/h5-9,11-12,21H,3-4,10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.859 g/mol  logS: -4.77253  SlogP: 5.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513718  Sterimol/B1: 3.26324  Sterimol/B2: 4.59901  Sterimol/B3: 4.64013
  Sterimol/B4: 6.03976  Sterimol/L: 19.9377 
 
 Surface and Volume Properties
  Accessible surface: 652.83  Positive charged surface: 436.258  Negative charged surface: 216.572  Volume: 338.75
  Hydrophobic surface: 594.026  Hydrophilic surface: 58.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02915438
PUBCHEM-ZINC02745781