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ENAMINE-ZINC03312328

 MMsINC code: MMs01364749
Type: Neutral
Formula: C19H17N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C(NC2=O)Cc2ccccc2)COC1
InChI:   InChI=1/C19H17N3O6/c23-18-16(6-12-4-2-1-3-5-12)20-19(24)21(18)9-13-7-15(22(25)26)8-14-10-27-11-28-17(13)14/h1-5,7-8,16H,6,9-11H2,(H,20,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.36 g/mol  logS: -4.44291  SlogP: 2.65717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138771  Sterimol/B1: 3.33385  Sterimol/B2: 4.45036  Sterimol/B3: 5.33625
  Sterimol/B4: 6.69287  Sterimol/L: 15.2678 
 
 Surface and Volume Properties
  Accessible surface: 596.085  Positive charged surface: 341.965  Negative charged surface: 254.12  Volume: 332.375
  Hydrophobic surface: 380.935  Hydrophilic surface: 215.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.