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PUBCHEM-ZINC00240360

 MMsINC code: MMs02644558
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(OCC)c(O)cc2)ccc1
InChI:   InChI=1/C19H23ClN2O2/c1-2-24-19-12-15(6-7-18(19)23)14-21-8-10-22(11-9-21)17-5-3-4-16(20)13-17/h3-7,12-13,23H,2,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.87685  SlogP: 4.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107273  Sterimol/B1: 2.57362  Sterimol/B2: 2.86541  Sterimol/B3: 5.13542
  Sterimol/B4: 7.98904  Sterimol/L: 16.9675 
 
 Surface and Volume Properties
  Accessible surface: 619.731  Positive charged surface: 403.854  Negative charged surface: 215.877  Volume: 335
  Hydrophobic surface: 522.024  Hydrophilic surface: 97.707
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02644559
PUBCHEM-ZINC00240360