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ENAMINE-ZINC05696225

 MMsINC code: MMs01635003
Type: Neutral
Formula: C23H18ClN2O3+
SMILES:   Clc1ccc(cc1)C(=O)\C(=C\c1cc(O)c(OC)cc1)\c1[nH+]c2c([nH]1)ccc
c2
InChI:   InChI=1/C23H17ClN2O3/c1-29-21-11-6-14(13-20(21)27)12-17(22(28)15-7-9-16(24)10-8-15)23-25-18-4-2-3-5-19(18)26-23/h2-13,27H,1H3,(H,25,26)/p+1/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.861 g/mol  logS: -6.39085  SlogP: 4.7731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118511  Sterimol/B1: 3.36579  Sterimol/B2: 4.61545  Sterimol/B3: 4.95827
  Sterimol/B4: 6.72182  Sterimol/L: 17.9531 
 
 Surface and Volume Properties
  Accessible surface: 666.216  Positive charged surface: 381.853  Negative charged surface: 284.364  Volume: 376.75
  Hydrophobic surface: 557.479  Hydrophilic surface: 108.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01635004
ENAMINE-ZINC05696225