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PUBCHEM-ZINC05897503

 MMsINC code: MMs03434334
Type: Neutral
Formula: C24H23ClN3O2+
SMILES:   Clc1cc(ccc1)C[n+]1c2c([nH]c1C(NC(=O)c1ccc(OC)cc1)C)cccc2
InChI:   InChI=1/C24H22ClN3O2/c1-16(26-24(29)18-10-12-20(30-2)13-11-18)23-27-21-8-3-4-9-22(21)28(23)15-17-6-5-7-19(25)14-17/h3-14,16H,15H2,1-2H3,(H,26,29)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.92 g/mol  logS: -6.29983  SlogP: 5.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862259  Sterimol/B1: 2.01503  Sterimol/B2: 4.81626  Sterimol/B3: 7.09965
  Sterimol/B4: 7.63469  Sterimol/L: 18.9675 
 
 Surface and Volume Properties
  Accessible surface: 682.172  Positive charged surface: 381.215  Negative charged surface: 300.957  Volume: 400.875
  Hydrophobic surface: 584.892  Hydrophilic surface: 97.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.