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PUBCHEM-ZINC03725982

 MMsINC code: MMs03058193
Type: Ionized
Formula: C20H26ClN2O2+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C20H25ClN2O2/c1-3-25-18-8-7-16(14-19(18)24-2)20(23-11-9-22-10-12-23)15-5-4-6-17(21)13-15/h4-8,13-14,20,22H,3,9-12H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.893 g/mol  logS: -4.07788  SlogP: 2.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247991  Sterimol/B1: 3.82733  Sterimol/B2: 5.59085  Sterimol/B3: 7.02008
  Sterimol/B4: 7.03163  Sterimol/L: 15.4025 
 
 Surface and Volume Properties
  Accessible surface: 650.28  Positive charged surface: 468.658  Negative charged surface: 181.622  Volume: 362
  Hydrophobic surface: 575.977  Hydrophilic surface: 74.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03058192
PUBCHEM-ZINC03725982