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PUBCHEM-ZINC05141268

 MMsINC code: MMs03212908
Type: Neutral
Formula: C20H25ClN2O2
SMILES:   Clc1ccc(N2CCN(CC2)CCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H25ClN2O2/c1-24-19-8-3-16(15-20(19)25-2)9-10-22-11-13-23(14-12-22)18-6-4-17(21)5-7-18/h3-8,15H,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.885 g/mol  logS: -4.02344  SlogP: 3.72187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323391  Sterimol/B1: 2.16902  Sterimol/B2: 3.02636  Sterimol/B3: 3.71946
  Sterimol/B4: 7.28012  Sterimol/L: 21.3286 
 
 Surface and Volume Properties
  Accessible surface: 650.385  Positive charged surface: 454.81  Negative charged surface: 195.575  Volume: 351.75
  Hydrophobic surface: 619.149  Hydrophilic surface: 31.236
 
 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


MMs03212909
PUBCHEM-ZINC05141268