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ASINEX-ZINC04230540

 MMsINC code: MMs00319691
Type: Neutral
Formula: C18H26FN5O
SMILES:   Fc1ccc(cc1)C(N1CCC(O)CC1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C18H26FN5O/c1-4-18(2,3)24-17(20-21-22-24)16(13-5-7-14(19)8-6-13)23-11-9-15(25)10-12-23/h5-8,15-16,25H,4,9-12H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -2.52886  SlogP: 2.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183676  Sterimol/B1: 2.69688  Sterimol/B2: 4.23189  Sterimol/B3: 5.76252
  Sterimol/B4: 8.49471  Sterimol/L: 13.8903 
 
 Surface and Volume Properties
  Accessible surface: 560.681  Positive charged surface: 335.367  Negative charged surface: 192.051  Volume: 334.75
  Hydrophobic surface: 441.421  Hydrophilic surface: 119.26
 
 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


MMs00319692
ASINEX-ZINC04230540