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ENAMINE-ZINC03370901

 MMsINC code: MMs01401738
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0887 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: 0.0614459  Sterimol/B1: 2.47326  Sterimol/B2: 3.74037  Sterimol/B3: 4.732
  Sterimol/B4: 7.3312  Sterimol/L: 20.1179 
 
 Surface and Volume Properties
  Accessible surface: 648.313  Positive charged surface: 375.125  Negative charged surface: 273.187  Volume: 359.5
  Hydrophobic surface: 507.607  Hydrophilic surface: 140.706
 
 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.