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PUBCHEM-ZINC03688822

 MMsINC code: MMs03042785
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C25H25ClN2O/c26-20-10-6-9-19(15-20)25-22(11-4-5-14-27)23-16-21(12-13-24(23)28-25)29-17-18-7-2-1-3-8-18/h1-3,6-10,12-13,15-16,28H,4-5,11,14,17,27H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9605 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: 0.0596332  Sterimol/B1: 3.98493  Sterimol/B2: 4.5091  Sterimol/B3: 5.47229
  Sterimol/B4: 7.26308  Sterimol/L: 19.3357 
 
 Surface and Volume Properties
  Accessible surface: 746.46  Positive charged surface: 458.546  Negative charged surface: 283.079  Volume: 410.25
  Hydrophobic surface: 635.791  Hydrophilic surface: 110.669
 
 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:


MMs03042784
PUBCHEM-ZINC03688822