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ASINEX-ZINC04230541

 MMsINC code: MMs00319693
Type: Neutral
Formula: C16H22FN5O2
SMILES:   Fc1ccc(cc1)C(N1CCC(O)CC1)c1nnnn1CCOC
InChI:   InChI=1/C16H22FN5O2/c1-24-11-10-22-16(18-19-20-22)15(12-2-4-13(17)5-3-12)21-8-6-14(23)7-9-21/h2-5,14-15,23H,6-11H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -1.4881  SlogP: 1.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235367  Sterimol/B1: 2.2875  Sterimol/B2: 5.90819  Sterimol/B3: 6.65475
  Sterimol/B4: 6.78883  Sterimol/L: 13.2518 
 
 Surface and Volume Properties
  Accessible surface: 564.308  Positive charged surface: 371.03  Negative charged surface: 160.903  Volume: 312.5
  Hydrophobic surface: 471.936  Hydrophilic surface: 92.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00319694
ASINEX-ZINC04230541