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PUBCHEM-ZINC01761142

 MMsINC code: MMs02820166
Type: Ionized
Formula: C23H28ClN2O+
SMILES:   Clc1ccc(OCc2n(c3c(cccc3)c2C[NH+]2CCC(CC2)C)C)cc1
InChI:   InChI=1/C23H27ClN2O/c1-17-11-13-26(14-12-17)15-21-20-5-3-4-6-22(20)25(2)23(21)16-27-19-9-7-18(24)8-10-19/h3-10,17H,11-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.943 g/mol  logS: -5.39071  SlogP: 5.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141989  Sterimol/B1: 2.92469  Sterimol/B2: 3.01485  Sterimol/B3: 4.98221
  Sterimol/B4: 10.5717  Sterimol/L: 16.7086 
 
 Surface and Volume Properties
  Accessible surface: 676.801  Positive charged surface: 431.207  Negative charged surface: 242.216  Volume: 391
  Hydrophobic surface: 635.634  Hydrophilic surface: 41.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02820165
PUBCHEM-ZINC01761142