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PUBCHEM-ZINC02529454

 MMsINC code: MMs02894049
Type: Neutral
Formula: C22H17ClN3O3+
SMILES:   Clc1cc(NC(=O)C[n+]2ccc(nc2)-c2occc2)c(Oc2ccccc2)cc1
InChI:   InChI=1/C22H16ClN3O3/c23-16-8-9-21(29-17-5-2-1-3-6-17)19(13-16)25-22(27)14-26-11-10-18(24-15-26)20-7-4-12-28-20/h1-13,15H,14H2/p+1

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Potential Energy
Epot(MMFF94)=111.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.849 g/mol  logS: -6.63342  SlogP: 4.9799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451851  Sterimol/B1: 2.89111  Sterimol/B2: 3.35488  Sterimol/B3: 4.24359
  Sterimol/B4: 8.07325  Sterimol/L: 21.2176 
 
 Surface and Volume Properties
  Accessible surface: 685.317  Positive charged surface: 381.173  Negative charged surface: 304.145  Volume: 374.5
  Hydrophobic surface: 588.376  Hydrophilic surface: 96.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.