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ENAMINE-ZINC03552663

 MMsINC code: MMs01504455
Type: Neutral
Formula: C20H19FN4O
SMILES:   Fc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1
InChI:   InChI=1/C20H19FN4O/c21-16-6-4-5-15(13-16)20(26)22-17-10-8-14(9-11-17)19-24-23-18-7-2-1-3-12-25(18)19/h4-6,8-11,13H,1-3,7,12H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.397 g/mol  logS: -5.44902  SlogP: 4.32927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022974  Sterimol/B1: 2.75671  Sterimol/B2: 3.69541  Sterimol/B3: 3.7864
  Sterimol/B4: 4.65613  Sterimol/L: 19.3837 
 
 Surface and Volume Properties
  Accessible surface: 590.655  Positive charged surface: 341.142  Negative charged surface: 249.512  Volume: 325.75
  Hydrophobic surface: 512.048  Hydrophilic surface: 78.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.