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PUBCHEM-ZINC00515571

 MMsINC code: MMs02698285
Type: Neutral
Formula: C16H25FN4
SMILES:   Fc1cnc(nc1N1CCC(CC1)C)N1CCC(CC1)C
InChI:   InChI=1/C16H25FN4/c1-12-3-7-20(8-4-12)15-14(17)11-18-16(19-15)21-9-5-13(2)6-10-21/h11-13H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.402 g/mol  logS: -3.88928  SlogP: 3.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428072  Sterimol/B1: 2.56058  Sterimol/B2: 3.07087  Sterimol/B3: 3.31087
  Sterimol/B4: 7.48038  Sterimol/L: 16.4332 
 
 Surface and Volume Properties
  Accessible surface: 542.343  Positive charged surface: 441.54  Negative charged surface: 100.802  Volume: 295.125
  Hydrophobic surface: 456.727  Hydrophilic surface: 85.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.