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ENAMINE-ZINC04514449

 MMsINC code: MMs01544650
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)Nc2ccc(cc2)C(=O)C)C1=O)CC
InChI:   InChI=1/C21H20FN3O4/c1-3-21(15-6-8-16(22)9-7-15)19(28)25(20(29)24-21)12-18(27)23-17-10-4-14(5-11-17)13(2)26/h4-11H,3,12H2,1-2H3,(H,23,27)(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -4.93505  SlogP: 3.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468363  Sterimol/B1: 2.54528  Sterimol/B2: 2.92846  Sterimol/B3: 4.62253
  Sterimol/B4: 6.77283  Sterimol/L: 19.6232 
 
 Surface and Volume Properties
  Accessible surface: 636.197  Positive charged surface: 346.145  Negative charged surface: 290.051  Volume: 358.75
  Hydrophobic surface: 461.089  Hydrophilic surface: 175.108
 
 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.