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PUBCHEM-ZINC00293851

 MMsINC code: MMs02651179
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1cc(N2CCN(CC2)Cc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C19H23ClN2O2/c1-23-18-7-6-15(12-19(18)24-2)14-21-8-10-22(11-9-21)17-5-3-4-16(20)13-17/h3-7,12-13H,8-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.96197  SlogP: 3.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124562  Sterimol/B1: 2.14914  Sterimol/B2: 3.33383  Sterimol/B3: 6.46198
  Sterimol/B4: 6.46791  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 616.007  Positive charged surface: 428.716  Negative charged surface: 187.291  Volume: 336.625
  Hydrophobic surface: 578.578  Hydrophilic surface: 37.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02651180
PUBCHEM-ZINC00293851