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PUBCHEM-ZINC00602803

 MMsINC code: MMs02711524
Type: Neutral
Formula: C24H23ClFN5O2
SMILES:   Clc1cc(Nc2c3cc(NC(=O)\C=C\CN(C)C)c(OCC)cc3ncc2C#N)ccc1F
InChI:   InChI=1/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

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Potential Energy
Epot(MMFF94)=124.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.932 g/mol  logS: -5.95733  SlogP: 5.09758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866106  Sterimol/B1: 2.39894  Sterimol/B2: 4.09018  Sterimol/B3: 5.02498
  Sterimol/B4: 13.8135  Sterimol/L: 17.6124 
 
 Surface and Volume Properties
  Accessible surface: 775.324  Positive charged surface: 508.554  Negative charged surface: 264.332  Volume: 430.5
  Hydrophobic surface: 594.359  Hydrophilic surface: 180.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02711525
PUBCHEM-ZINC00602803