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ENAMINE-ZINC06822727

 MMsINC code: MMs01700521
Type: Neutral
Formula: C19H19N3O6
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O6/c23-19(24)15-10-14(2-3-16(15)22(25)26)21-7-5-20(6-8-21)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.376 g/mol  logS: -3.84165  SlogP: 2.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584958  Sterimol/B1: 3.05227  Sterimol/B2: 3.67707  Sterimol/B3: 4.44548
  Sterimol/B4: 6.88999  Sterimol/L: 18.0934 
 
 Surface and Volume Properties
  Accessible surface: 610.344  Positive charged surface: 384.586  Negative charged surface: 225.758  Volume: 336.25
  Hydrophobic surface: 380.683  Hydrophilic surface: 229.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.