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ENAMINE-ZINC04218542

 MMsINC code: MMs01535506
Type: Neutral
Formula: C16H19FN4
SMILES:   Fc1ccc(cc1)/C(=N\c1n(ncc1)C(C)C)/NC1CC1
InChI:   InChI=1/C16H19FN4/c1-11(2)21-15(9-10-18-21)20-16(19-14-7-8-14)12-3-5-13(17)6-4-12/h3-6,9-11,14H,7-8H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.354 g/mol  logS: -3.59273  SlogP: 3.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338939  Sterimol/B1: 2.55031  Sterimol/B2: 4.57375  Sterimol/B3: 6.5976
  Sterimol/B4: 6.59846  Sterimol/L: 11.7553 
 
 Surface and Volume Properties
  Accessible surface: 526.381  Positive charged surface: 340.051  Negative charged surface: 186.33  Volume: 288.625
  Hydrophobic surface: 421.778  Hydrophilic surface: 104.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.