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MAYBRIDGE-ZINC00171593

MMsINC code: MMs02146407

Type: Neutral
Formula: C19H19N3O3
SMILES:   O=C(Nc1ccccc1C(CC)C)c1[nH]c2c(c1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C19H19N3O3/c1-3-12(2)14-8-4-5-9-15(14)21-19(23)16-11-13-7-6-10-17(22(24)25)18(13)20-16/h4-12,20H,3H2,1-2H3,(H,21,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -6.29405  SlogP: 4.8419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420542  Sterimol/B1: 2.11207  Sterimol/B2: 2.6921  Sterimol/B3: 4.47748
  Sterimol/B4: 8.96532  Sterimol/L: 15.8526 
 
 Surface and Volume Properties
  Accessible surface: 576.938  Positive charged surface: 293.726  Negative charged surface: 277.508  Volume: 319.875
  Hydrophobic surface: 419.13  Hydrophilic surface: 157.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.