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ASINEX-ZINC04862066

 MMsINC code: MMs00388800
Type: Neutral
Formula: C19H27FN6O
SMILES:   Fc1ccccc1C(N1CCC(CC1)C(=O)N)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27FN6O/c1-4-19(2,3)26-18(22-23-24-26)16(14-7-5-6-8-15(14)20)25-11-9-13(10-12-25)17(21)27/h5-8,13,16H,4,9-12H2,1-3H3,(H2,21,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -2.76644  SlogP: 2.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164176  Sterimol/B1: 3.12546  Sterimol/B2: 3.5272  Sterimol/B3: 5.44141
  Sterimol/B4: 8.04927  Sterimol/L: 16.4055 
 
 Surface and Volume Properties
  Accessible surface: 590.853  Positive charged surface: 357.69  Negative charged surface: 199.721  Volume: 355.25
  Hydrophobic surface: 421.201  Hydrophilic surface: 169.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00388801
ASINEX-ZINC04862066