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PUBCHEM-ZINC03687039

 MMsINC code: MMs03041799
Type: Ionized
Formula: C21H26ClN2O+
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)CC)c2CCCC[NH3+])c(OC)cc1
InChI:   InChI=1/C21H25ClN2O/c1-3-14-7-9-19-17(12-14)16(6-4-5-11-23)21(24-19)18-13-15(22)8-10-20(18)25-2/h7-10,12-13,24H,3-6,11,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.905 g/mol  logS: -5.94931  SlogP: 4.62384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17154  Sterimol/B1: 5.3214  Sterimol/B2: 5.44171  Sterimol/B3: 6.13896
  Sterimol/B4: 6.50482  Sterimol/L: 15.4685 
 
 Surface and Volume Properties
  Accessible surface: 674.35  Positive charged surface: 472.13  Negative charged surface: 197.297  Volume: 362.125
  Hydrophobic surface: 548.3  Hydrophilic surface: 126.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03041798
PUBCHEM-ZINC03687039