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PUBCHEM-ZINC04670493

 MMsINC code: MMs03150988
Type: Neutral
Formula: C24H19ClN2O2
SMILES:   Clc1ccc(cc1)\C=C\C(=O)N1N=C(CC1c1ccccc1O)c1ccccc1
InChI:   InChI=1/C24H19ClN2O2/c25-19-13-10-17(11-14-19)12-15-24(29)27-22(20-8-4-5-9-23(20)28)16-21(26-27)18-6-2-1-3-7-18/h1-15,22,28H,16H2/b15-12+/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=107.717 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: 0.0768088  Sterimol/B1: 2.48362  Sterimol/B2: 4.03415  Sterimol/B3: 4.07846
  Sterimol/B4: 11.7196  Sterimol/L: 16.9071 
 
 Surface and Volume Properties
  Accessible surface: 687.334  Positive charged surface: 336.4  Negative charged surface: 350.934  Volume: 382.75
  Hydrophobic surface: 607.585  Hydrophilic surface: 79.749
 
 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.