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PUBCHEM-ZINC03725981

 MMsINC code: MMs03058191
Type: Ionized
Formula: C20H26ClN2O2+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C20H25ClN2O2/c1-3-25-18-9-6-16(14-19(18)24-2)20(23-12-10-22-11-13-23)15-4-7-17(21)8-5-15/h4-9,14,20,22H,3,10-13H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.225 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: 0.241029  Sterimol/B1: 3.00572  Sterimol/B2: 5.50955  Sterimol/B3: 6.94341
  Sterimol/B4: 8.11866  Sterimol/L: 15.333 
 
 Surface and Volume Properties
  Accessible surface: 649.963  Positive charged surface: 467.836  Negative charged surface: 182.128  Volume: 364.125
  Hydrophobic surface: 576.617  Hydrophilic surface: 73.346
 
 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:


MMs03058190
PUBCHEM-ZINC03725981