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ASINEX-ZINC05000325

 MMsINC code: MMs00429345
Type: Neutral
Formula: C19H23FN4O
SMILES:   Fc1ccc(cc1)-c1c2n(nc1CC)C(NCCCO)=C(C)C(=N2)C
InChI:   InChI=1/C19H23FN4O/c1-4-16-17(14-6-8-15(20)9-7-14)19-22-13(3)12(2)18(24(19)23-16)21-10-5-11-25/h6-9,21,25H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.418 g/mol  logS: -4.285  SlogP: 3.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601167  Sterimol/B1: 2.23669  Sterimol/B2: 2.51824  Sterimol/B3: 4.38314
  Sterimol/B4: 10.0241  Sterimol/L: 16.8798 
 
 Surface and Volume Properties
  Accessible surface: 622.532  Positive charged surface: 419.848  Negative charged surface: 202.684  Volume: 333.75
  Hydrophobic surface: 524.108  Hydrophilic surface: 98.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.