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PUBCHEM-ZINC03741476

 MMsINC code: MMs03066929
Type: Ionized
Formula: C21H26ClN2O2+
SMILES:   Clc1c2c([nH]c(-c3ccc(OC)cc3OC)c2CCCC[NH3+])c(cc1)C
InChI:   InChI=1/C21H25ClN2O2/c1-13-7-10-17(22)19-16(6-4-5-11-23)21(24-20(13)19)15-9-8-14(25-2)12-18(15)26-3/h7-10,12,24H,4-6,11,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.904 g/mol  logS: -5.17102  SlogP: 4.37849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23203  Sterimol/B1: 2.17946  Sterimol/B2: 2.97773  Sterimol/B3: 6.75547
  Sterimol/B4: 12.4615  Sterimol/L: 16.0385 
 
 Surface and Volume Properties
  Accessible surface: 666.76  Positive charged surface: 495.047  Negative charged surface: 167.251  Volume: 372.75
  Hydrophobic surface: 561.48  Hydrophilic surface: 105.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03066928
PUBCHEM-ZINC03741476