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ASINEX-ZINC04849985

 MMsINC code: MMs00380856
Type: Neutral
Formula: C19H25FN6O
SMILES:   Fc1ccccc1C(N1CCC(CC1)C(=O)N)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H25FN6O/c20-16-8-4-3-7-15(16)17(25-11-9-13(10-12-25)18(21)27)19-22-23-24-26(19)14-5-1-2-6-14/h3-4,7-8,13-14,17H,1-2,5-6,9-12H2,(H2,21,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=59.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.448 g/mol  logS: -2.53896  SlogP: 2.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089978  Sterimol/B1: 3.18446  Sterimol/B2: 4.00769  Sterimol/B3: 4.11616
  Sterimol/B4: 9.16193  Sterimol/L: 15.524 
 
 Surface and Volume Properties
  Accessible surface: 596.842  Positive charged surface: 384.237  Negative charged surface: 179.162  Volume: 348
  Hydrophobic surface: 473.108  Hydrophilic surface: 123.734
 
 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


MMs00380857
ASINEX-ZINC04849985