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PUBCHEM-ZINC03689796

 MMsINC code: MMs03043260
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)-c3ccccc3)c2CCCC[NH3+])c(OC)cc1
InChI:   InChI=1/C25H25ClN2O/c1-29-24-13-11-19(26)16-22(24)25-20(9-5-6-14-27)21-15-18(10-12-23(21)28-25)17-7-3-2-4-8-17/h2-4,7-8,10-13,15-16,28H,5-6,9,14,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -7.38655  SlogP: 5.72847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143368  Sterimol/B1: 2.31005  Sterimol/B2: 2.8505  Sterimol/B3: 8.31548
  Sterimol/B4: 10.0215  Sterimol/L: 17.7478 
 
 Surface and Volume Properties
  Accessible surface: 728.596  Positive charged surface: 478.531  Negative charged surface: 241.771  Volume: 409.25
  Hydrophobic surface: 624.902  Hydrophilic surface: 103.694
 
 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:


MMs03043259
PUBCHEM-ZINC03689796