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ASINEX-ZINC04862295

 MMsINC code: MMs00389105
Type: Ionized
Formula: C17H24FN6O2+
SMILES:   Fc1ccccc1C([NH+]1CCC(CC1)C(=O)N)c1nnnn1CCOC
InChI:   InChI=1/C17H23FN6O2/c1-26-11-10-24-17(20-21-22-24)15(13-4-2-3-5-14(13)18)23-8-6-12(7-9-23)16(19)25/h2-5,12,15H,6-11H2,1H3,(H2,19,25)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=20.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -1.70129  SlogP: -0.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966604  Sterimol/B1: 2.66754  Sterimol/B2: 4.71225  Sterimol/B3: 5.07603
  Sterimol/B4: 6.01538  Sterimol/L: 17.0335 
 
 Surface and Volume Properties
  Accessible surface: 594.662  Positive charged surface: 402.773  Negative charged surface: 158.107  Volume: 340.125
  Hydrophobic surface: 439.899  Hydrophilic surface: 154.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00389104
ASINEX-ZINC04862295