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ASINEX-ZINC04399801

 MMsINC code: MMs00332809
Type: Neutral
Formula: C22H25FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1CN1CCC(NC(=O)c2ccccc2C)CC1
InChI:   InChI=1/C22H25FN6O/c1-16-4-2-3-5-20(16)22(30)24-19-10-12-28(13-11-19)15-21-25-26-27-29(21)14-17-6-8-18(23)9-7-17/h2-9,19H,10-15H2,1H3,(H,24,30)

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Potential Energy
Epot(MMFF94)=80.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.481 g/mol  logS: -3.96239  SlogP: 3.09612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896638  Sterimol/B1: 2.98194  Sterimol/B2: 3.23861  Sterimol/B3: 5.42589
  Sterimol/B4: 7.7807  Sterimol/L: 16.865 
 
 Surface and Volume Properties
  Accessible surface: 648.533  Positive charged surface: 373.257  Negative charged surface: 242.065  Volume: 387.375
  Hydrophobic surface: 570.287  Hydrophilic surface: 78.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00332810
ASINEX-ZINC04399801