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CHEMBRIDGE-ZINC01184353

 MMsINC code: MMs00683140
Type: Neutral
Formula: C19H22FN3O4
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H22FN3O4/c20-18-3-1-2-4-19(18)22-11-9-21(10-12-22)13-16(24)14-27-17-7-5-15(6-8-17)23(25)26/h1-8,16,24H,9-14H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=181.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.4 g/mol  logS: -4.08641  SlogP: 2.2958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317082  Sterimol/B1: 2.74134  Sterimol/B2: 2.94109  Sterimol/B3: 3.995
  Sterimol/B4: 5.31006  Sterimol/L: 21.9628 
 
 Surface and Volume Properties
  Accessible surface: 640.675  Positive charged surface: 378.032  Negative charged surface: 262.643  Volume: 344
  Hydrophobic surface: 499.99  Hydrophilic surface: 140.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00683141
CHEMBRIDGE-ZINC01184353