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PUBCHEM-ZINC03741523

 MMsINC code: MMs03066945
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1c2c([nH]c(-c3ccccc3Oc3ccccc3)c2CCCC[NH3+])c(cc1)C
InChI:   InChI=1/C25H25ClN2O/c1-17-14-15-21(26)23-20(12-7-8-16-27)25(28-24(17)23)19-11-5-6-13-22(19)29-18-9-3-2-4-10-18/h2-6,9-11,13-15,28H,7-8,12,16,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0058 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: 0.338135  Sterimol/B1: 4.58469  Sterimol/B2: 5.00588  Sterimol/B3: 5.99852
  Sterimol/B4: 9.09326  Sterimol/L: 14.5777 
 
 Surface and Volume Properties
  Accessible surface: 701.045  Positive charged surface: 441.015  Negative charged surface: 254.888  Volume: 409.75
  Hydrophobic surface: 607.523  Hydrophilic surface: 93.522
 
 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:


MMs03066944
PUBCHEM-ZINC03741523