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ENAMINE-ZINC03370906

 MMsINC code: MMs01401741
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NCc2ccc(cc2)C)C1=O)CC
InChI:   InChI=1/C21H22FN3O3/c1-3-21(16-8-10-17(22)11-9-16)19(27)25(20(28)24-21)13-18(26)23-12-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -5.04074  SlogP: 3.18552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625755  Sterimol/B1: 2.13616  Sterimol/B2: 3.277  Sterimol/B3: 4.64958
  Sterimol/B4: 9.20429  Sterimol/L: 18.0603 
 
 Surface and Volume Properties
  Accessible surface: 644.4  Positive charged surface: 374.077  Negative charged surface: 270.322  Volume: 358.75
  Hydrophobic surface: 502.227  Hydrophilic surface: 142.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.