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PUBCHEM-ZINC05701569

 MMsINC code: MMs03353548
Type: Neutral
Formula: C19H17N3O4
SMILES:   o1c(ccc1C(=O)N(CCc1ncccc1)C)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H17N3O4/c1-21(13-11-14-6-4-5-12-20-14)19(23)18-10-9-17(26-18)15-7-2-3-8-16(15)22(24)25/h2-10,12H,11,13H2,1H3

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Potential Energy
Epot(MMFF94)=107.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -5.08615  SlogP: 3.56447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291022  Sterimol/B1: 2.46191  Sterimol/B2: 3.73242  Sterimol/B3: 3.94041
  Sterimol/B4: 5.77144  Sterimol/L: 19.0015 
 
 Surface and Volume Properties
  Accessible surface: 596.613  Positive charged surface: 357.131  Negative charged surface: 239.483  Volume: 327.25
  Hydrophobic surface: 504.824  Hydrophilic surface: 91.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.