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PUBCHEM-ZINC05813717

 MMsINC code: MMs03394864
Type: Neutral
Formula: C19H22FN3O4
SMILES:   Fc1ccc(N2CCN(CC2)CC(O)COc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H22FN3O4/c20-15-1-3-16(4-2-15)22-11-9-21(10-12-22)13-18(24)14-27-19-7-5-17(6-8-19)23(25)26/h1-8,18,24H,9-14H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=177.044 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: 0.0202337  Sterimol/B1: 2.98123  Sterimol/B2: 3.15578  Sterimol/B3: 3.81131
  Sterimol/B4: 5.22788  Sterimol/L: 22.232 
 
 Surface and Volume Properties
  Accessible surface: 637.309  Positive charged surface: 373.015  Negative charged surface: 264.295  Volume: 342.75
  Hydrophobic surface: 496.775  Hydrophilic surface: 140.534
 
 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


MMs03394865
PUBCHEM-ZINC05813717