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MAYBRIDGE-ZINC04299358

 MMsINC code: MMs02163100
Type: Neutral
Formula: C18H20F4N4O2
SMILES:   Fc1ccc(OCC(O)CN2CCN(CC2)c2nc(ccn2)C(F)(F)F)cc1
InChI:   InChI=1/C18H20F4N4O2/c19-13-1-3-15(4-2-13)28-12-14(27)11-25-7-9-26(10-8-25)17-23-6-5-16(24-17)18(20,21)22/h1-6,14,27H,7-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=139.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.376 g/mol  logS: -4.01025  SlogP: 2.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312123  Sterimol/B1: 2.79615  Sterimol/B2: 3.20567  Sterimol/B3: 4.1912
  Sterimol/B4: 6.11017  Sterimol/L: 20.8273 
 
 Surface and Volume Properties
  Accessible surface: 652.655  Positive charged surface: 396.38  Negative charged surface: 256.275  Volume: 340
  Hydrophobic surface: 466.984  Hydrophilic surface: 185.671
 
 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


MMs02163101
MAYBRIDGE-ZINC04299358