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CHEMBRIDGE-ZINC01184419

 MMsINC code: MMs00683161
Type: Neutral
Formula: C19H22FN3O4
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)COc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H22FN3O4/c20-16-5-1-2-6-17(16)22-11-9-21(10-12-22)13-15(24)14-27-19-8-4-3-7-18(19)23(25)26/h1-8,15,24H,9-14H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=186.987 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: 0.0351815  Sterimol/B1: 2.85729  Sterimol/B2: 3.83333  Sterimol/B3: 4.10061
  Sterimol/B4: 5.49349  Sterimol/L: 20.3805 
 
 Surface and Volume Properties
  Accessible surface: 632.29  Positive charged surface: 382.667  Negative charged surface: 249.623  Volume: 343.375
  Hydrophobic surface: 507.158  Hydrophilic surface: 125.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00683162
CHEMBRIDGE-ZINC01184419