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ENAMINE-ZINC03575714

 MMsINC code: MMs01515694
Type: Neutral
Formula: C21H18FN3O5
SMILES:   Fc1cc(ccc1)C(OCC(=O)C=1C(=O)N(C)C(=O)N(Cc2ccccc2)C=1N)=O
InChI:   InChI=1/C21H18FN3O5/c1-24-19(27)17(16(26)12-30-20(28)14-8-5-9-15(22)10-14)18(23)25(21(24)29)11-13-6-3-2-4-7-13/h2-10H,11-12,23H2,1H3

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Potential Energy
Epot(MMFF94)=57.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.389 g/mol  logS: -4.82708  SlogP: 2.0825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444682  Sterimol/B1: 2.07093  Sterimol/B2: 3.66578  Sterimol/B3: 4.10103
  Sterimol/B4: 9.32352  Sterimol/L: 18.8992 
 
 Surface and Volume Properties
  Accessible surface: 651.992  Positive charged surface: 387.499  Negative charged surface: 264.492  Volume: 359.375
  Hydrophobic surface: 495.788  Hydrophilic surface: 156.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.