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PUBCHEM-ZINC03741623

 MMsINC code: MMs03067025
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1ccc2c([nH]c(-c3ccccc3Oc3ccccc3)c2CCCC[NH3+])c1C
InChI:   InChI=1/C25H25ClN2O/c1-17-22(26)15-14-20-19(11-7-8-16-27)25(28-24(17)20)21-12-5-6-13-23(21)29-18-9-3-2-4-10-18/h2-6,9-10,12-15,28H,7-8,11,16,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -6.85297  SlogP: 6.15359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349153  Sterimol/B1: 5.04688  Sterimol/B2: 5.11729  Sterimol/B3: 5.88615
  Sterimol/B4: 8.43872  Sterimol/L: 15.3352 
 
 Surface and Volume Properties
  Accessible surface: 705.231  Positive charged surface: 438.75  Negative charged surface: 262.167  Volume: 410
  Hydrophobic surface: 609.768  Hydrophilic surface: 95.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03067024
PUBCHEM-ZINC03741623