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CHEMBRIDGE-ZINC04868785

 MMsINC code: MMs00806697
Type: Neutral
Formula: C15H23N3O4
SMILES:   O(CCOCCN1CCN(CC1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H23N3O4/c1-16-5-7-17(8-6-16)9-10-21-11-12-22-15-4-2-3-14(13-15)18(19)20/h2-4,13H,5-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -2.31275  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117899  Sterimol/B1: 2.24596  Sterimol/B2: 3.30246  Sterimol/B3: 5.56647
  Sterimol/B4: 7.22194  Sterimol/L: 16.9626 
 
 Surface and Volume Properties
  Accessible surface: 601.083  Positive charged surface: 447.281  Negative charged surface: 153.801  Volume: 301.5
  Hydrophobic surface: 509.838  Hydrophilic surface: 91.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00806698
CHEMBRIDGE-ZINC04868785