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CHEMBRIDGE-ZINC04980270

 MMsINC code: MMs00817734
Type: Neutral
Formula: C18H20FN3O4
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1cc([N+](=O)[O-])cc(OC)c1O
InChI:   InChI=1/C18H20FN3O4/c1-26-17-11-14(22(24)25)10-13(18(17)23)12-20-6-8-21(9-7-20)16-5-3-2-4-15(16)19/h2-5,10-11,23H,6-9,12H2,1H3

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Potential Energy
Epot(MMFF94)=171.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.373 g/mol  logS: -3.90056  SlogP: 3.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122645  Sterimol/B1: 2.47107  Sterimol/B2: 4.22888  Sterimol/B3: 4.83723
  Sterimol/B4: 7.38649  Sterimol/L: 16.5868 
 
 Surface and Volume Properties
  Accessible surface: 599.966  Positive charged surface: 379.668  Negative charged surface: 220.299  Volume: 326.125
  Hydrophobic surface: 456.888  Hydrophilic surface: 143.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00817735
CHEMBRIDGE-ZINC04980270