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NCID-ZINC01628466

 MMsINC code: MMs02274303
Type: Neutral
Formula: C18H26N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1CC)C(CCC2(CC)C)(CC)C
InChI:   InChI=1/C18H26N2O4/c1-6-12-14(19(21)22)11-13-15(16(12)20(23)24)18(5,8-3)10-9-17(13,4)7-2/h11H,6-10H2,1-5H3/t17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -8.29514  SlogP: 5.19457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167631  Sterimol/B1: 3.13277  Sterimol/B2: 4.12357  Sterimol/B3: 5.37853
  Sterimol/B4: 6.168  Sterimol/L: 12.9842 
 
 Surface and Volume Properties
  Accessible surface: 515.392  Positive charged surface: 284.729  Negative charged surface: 230.663  Volume: 318.875
  Hydrophobic surface: 315.745  Hydrophilic surface: 199.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.