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PUBCHEM-ZINC03688821

 MMsINC code: MMs03042783
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C25H25ClN2O/c26-20-11-9-19(10-12-20)25-22(8-4-5-15-27)23-16-21(13-14-24(23)28-25)29-17-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,28H,4-5,8,15,17,27H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -6.72807  SlogP: 5.89827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614135  Sterimol/B1: 3.53836  Sterimol/B2: 4.06917  Sterimol/B3: 5.88993
  Sterimol/B4: 7.04582  Sterimol/L: 20.5877 
 
 Surface and Volume Properties
  Accessible surface: 747.607  Positive charged surface: 464.571  Negative charged surface: 278.202  Volume: 409.875
  Hydrophobic surface: 638.167  Hydrophilic surface: 109.44
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042782
PUBCHEM-ZINC03688821