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ENAMINE-ZINC03600878

 MMsINC code: MMs01521135
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1
InChI:   InChI=1/C21H20FN3O3/c22-16-9-7-14(8-10-16)12-23-18(26)13-25-19(27)21(24-20(25)28)11-3-5-15-4-1-2-6-17(15)21/h1-2,4,6-10H,3,5,11-13H2,(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)=46.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.9387  SlogP: 2.80337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054895  Sterimol/B1: 2.98261  Sterimol/B2: 3.61431  Sterimol/B3: 4.93398
  Sterimol/B4: 7.11327  Sterimol/L: 19.2986 
 
 Surface and Volume Properties
  Accessible surface: 634.18  Positive charged surface: 362.066  Negative charged surface: 272.114  Volume: 347.5
  Hydrophobic surface: 499.786  Hydrophilic surface: 134.394
 
 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.