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CHEMSTAR-ZINC04123127

 MMsINC code: MMs01107749
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2cc(N)ccc2)C1=O
InChI:   InChI=1/C23H19ClN2O3/c24-19-10-3-1-6-16(19)14-26-20-11-4-2-9-18(20)23(29,22(26)28)13-21(27)15-7-5-8-17(25)12-15/h1-12,29H,13-14,25H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=125.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -5.60508  SlogP: 4.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577885  Sterimol/B1: 3.76326  Sterimol/B2: 3.93625  Sterimol/B3: 4.17884
  Sterimol/B4: 7.87904  Sterimol/L: 17.3649 
 
 Surface and Volume Properties
  Accessible surface: 636.749  Positive charged surface: 352.13  Negative charged surface: 284.62  Volume: 369
  Hydrophobic surface: 511.229  Hydrophilic surface: 125.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.