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CHEMBRIDGE-ZINC00242766

MMsINC code: MMs00597853

Type: Neutral
Formula: C18H18N2O3
SMILES:   O=C(N(C(C)C1CC1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H18N2O3/c1-13(14-7-8-14)19(16-5-3-2-4-6-16)18(21)15-9-11-17(12-10-15)20(22)23/h2-6,9-14H,7-8H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.99503  SlogP: 4.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137345  Sterimol/B1: 2.18251  Sterimol/B2: 4.34307  Sterimol/B3: 5.49395
  Sterimol/B4: 5.58386  Sterimol/L: 15.6334 
 
 Surface and Volume Properties
  Accessible surface: 535.731  Positive charged surface: 264.755  Negative charged surface: 270.976  Volume: 298.875
  Hydrophobic surface: 380.358  Hydrophilic surface: 155.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.