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PUBCHEM-ZINC02954005

 MMsINC code: MMs02966075
Type: Neutral
Formula: C24H19ClFN3O3
SMILES:   Clc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccc(cc2)C)c(cnc3C)CO)ccc1F
InChI:   InChI=1/C24H19ClFN3O3/c1-13-3-5-16(6-4-13)28-23(31)19-10-18-15(12-30)11-27-14(2)22(18)32-24(19)29-17-7-8-21(26)20(25)9-17/h3-11,30H,12H2,1-2H3,(H,28,31)/b29-24+

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Potential Energy
Epot(MMFF94)=152.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.885 g/mol  logS: -7.02511  SlogP: 5.39434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708053  Sterimol/B1: 3.36043  Sterimol/B2: 4.62732  Sterimol/B3: 4.87394
  Sterimol/B4: 7.41112  Sterimol/L: 16.929 
 
 Surface and Volume Properties
  Accessible surface: 650.103  Positive charged surface: 386.688  Negative charged surface: 263.415  Volume: 394.75
  Hydrophobic surface: 535.259  Hydrophilic surface: 114.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.