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ENAMINE-ZINC05867050

 MMsINC code: MMs01643793
Type: Neutral
Formula: C22H18FN3O4
SMILES:   Fc1cc(ccc1)C1C2=C(NC(C)=C1C(OCc1ccccc1)=O)NC(=O)NC2=O
InChI:   InChI=1/C22H18FN3O4/c1-12-16(21(28)30-11-13-6-3-2-4-7-13)17(14-8-5-9-15(23)10-14)18-19(24-12)25-22(29)26-20(18)27/h2-10,17H,11H2,1H3,(H3,24,25,26,27,29)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.401 g/mol  logS: -5.45648  SlogP: 2.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124463  Sterimol/B1: 2.36688  Sterimol/B2: 4.339  Sterimol/B3: 4.66006
  Sterimol/B4: 9.13023  Sterimol/L: 16.9431 
 
 Surface and Volume Properties
  Accessible surface: 628.747  Positive charged surface: 350.709  Negative charged surface: 278.038  Volume: 359.75
  Hydrophobic surface: 429.501  Hydrophilic surface: 199.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.