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AURORAFEINCHEMIE-ZINC05885035

 MMsINC code: MMs00476564
Type: Neutral
Formula: C20H22FN3O5
SMILES:   Fc1ccc(cc1)C(=O)NC(C(C)C)C(OCC(=O)NC(=O)c1n(ccc1)C)=O
InChI:   InChI=1/C20H22FN3O5/c1-12(2)17(23-18(26)13-6-8-14(21)9-7-13)20(28)29-11-16(25)22-19(27)15-5-4-10-24(15)3/h4-10,12,17H,11H2,1-3H3,(H,23,26)(H,22,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.41 g/mol  logS: -3.78284  SlogP: 1.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292311  Sterimol/B1: 2.29746  Sterimol/B2: 3.69219  Sterimol/B3: 3.8123
  Sterimol/B4: 7.45654  Sterimol/L: 21.7354 
 
 Surface and Volume Properties
  Accessible surface: 689.696  Positive charged surface: 403.051  Negative charged surface: 286.645  Volume: 366.25
  Hydrophobic surface: 499.291  Hydrophilic surface: 190.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.