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ASINEX-ZINC04862295

 MMsINC code: MMs00389104
Type: Neutral
Formula: C17H23FN6O2
SMILES:   Fc1ccccc1C(N1CCC(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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -1.72568  SlogP: 1.1072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140213  Sterimol/B1: 2.42125  Sterimol/B2: 3.34858  Sterimol/B3: 6.8913
  Sterimol/B4: 8.09301  Sterimol/L: 16.2136 
 
 Surface and Volume Properties
  Accessible surface: 586.36  Positive charged surface: 392.606  Negative charged surface: 161.124  Volume: 332.875
  Hydrophobic surface: 442.652  Hydrophilic surface: 143.708
 
 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


MMs00389105
ASINEX-ZINC04862295