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ASINEX-ZINC00900581

 MMsINC code: MMs00212480
Type: Neutral
Formula: C19H24F2N4O
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C19H24F2N4O/c1-11-5-7-12(8-6-11)14-9-15(16(20)21)25-17(23-14)13(10-22-25)18(26)24-19(2,3)4/h5-8,10,14-16,23H,9H2,1-4H3,(H,24,26)/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.424 g/mol  logS: -4.07095  SlogP: 4.69382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714314  Sterimol/B1: 2.34177  Sterimol/B2: 3.38587  Sterimol/B3: 3.80527
  Sterimol/B4: 9.77935  Sterimol/L: 16.4761 
 
 Surface and Volume Properties
  Accessible surface: 617.266  Positive charged surface: 384.505  Negative charged surface: 232.762  Volume: 341.625
  Hydrophobic surface: 461.16  Hydrophilic surface: 156.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.