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ENAMINE-ZINC05342640

 MMsINC code: MMs01608191
Type: Neutral
Formula: C20H18FN3O4
SMILES:   Fc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCOc2c3cccc2)c(cc1)C
InChI:   InChI=1/C20H18FN3O4/c1-12-6-7-13(21)10-15(12)22-17(25)11-24-18(26)20(23-19(24)27)8-9-28-16-5-3-2-4-14(16)20/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.379 g/mol  logS: -4.65526  SlogP: 2.61392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485181  Sterimol/B1: 2.52745  Sterimol/B2: 2.68094  Sterimol/B3: 5.36701
  Sterimol/B4: 7.09503  Sterimol/L: 17.4353 
 
 Surface and Volume Properties
  Accessible surface: 606.57  Positive charged surface: 349.274  Negative charged surface: 257.296  Volume: 337.375
  Hydrophobic surface: 485.352  Hydrophilic surface: 121.218
 
 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.