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PUBCHEM-ZINC06601922

 MMsINC code: MMs03816838
Type: Neutral
Formula: C24H22FN3O3
SMILES:   Fc1ccc(cc1)C=1N=C2C(C=C(OCC)C=C2)=C(NN=1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H22FN3O3/c1-4-31-18-10-11-20-19(14-18)23(16-7-12-21(29-2)22(13-16)30-3)27-28-24(26-20)15-5-8-17(25)9-6-15/h5-14,27H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=187.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.456 g/mol  logS: -6.43147  SlogP: 4.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731995  Sterimol/B1: 2.43789  Sterimol/B2: 3.87781  Sterimol/B3: 4.61547
  Sterimol/B4: 9.8604  Sterimol/L: 18.6852 
 
 Surface and Volume Properties
  Accessible surface: 682.831  Positive charged surface: 460.631  Negative charged surface: 222.201  Volume: 392.75
  Hydrophobic surface: 584.941  Hydrophilic surface: 97.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.