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PUBCHEM-ZINC04672236

 MMsINC code: MMs03151504
Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN(C(=O)\C=C\c2ccccc2)C(C1)c1ccccc1O
InChI:   InChI=1/C24H19ClN2O2/c25-19-13-11-18(12-14-19)21-16-22(20-8-4-5-9-23(20)28)27(26-21)24(29)15-10-17-6-2-1-3-7-17/h1-15,22,28H,16H2/b15-10+/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=110.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.881 g/mol  logS: -6.40778  SlogP: 5.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695656  Sterimol/B1: 3.90193  Sterimol/B2: 4.0325  Sterimol/B3: 7.53524
  Sterimol/B4: 7.82788  Sterimol/L: 16.0017 
 
 Surface and Volume Properties
  Accessible surface: 684.805  Positive charged surface: 330.072  Negative charged surface: 354.734  Volume: 381.75
  Hydrophobic surface: 609.609  Hydrophilic surface: 75.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.