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CHEMBRIDGE-ZINC04996909

MMsINC code: MMs00824151

Type: Neutral
Formula: C19H22N2O5
SMILES:   O1CCc2c(cccc2)C1CNCC(O)COc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H22N2O5/c22-15(13-26-18-8-4-3-7-17(18)21(23)24)11-20-12-19-16-6-2-1-5-14(16)9-10-25-19/h1-8,15,19-20,22H,9-13H2/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -3.8843  SlogP: 2.33357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029081  Sterimol/B1: 2.98748  Sterimol/B2: 3.5169  Sterimol/B3: 3.74532
  Sterimol/B4: 6.70901  Sterimol/L: 19.2682 
 
 Surface and Volume Properties
  Accessible surface: 642.945  Positive charged surface: 396.194  Negative charged surface: 246.751  Volume: 335.125
  Hydrophobic surface: 504.648  Hydrophilic surface: 138.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.