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ENAMINE-ZINC02629059

 MMsINC code: MMs01260956
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C(NC2=O)(CC)c2ccccc2)COC1
InChI:   InChI=1/C20H19N3O6/c1-2-20(15-6-4-3-5-7-15)18(24)22(19(25)21-20)10-13-8-16(23(26)27)9-14-11-28-12-29-17(13)14/h3-9H,2,10-12H2,1H3,(H,21,25)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.91042  SlogP: 3.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269841  Sterimol/B1: 2.03061  Sterimol/B2: 4.59952  Sterimol/B3: 5.14387
  Sterimol/B4: 8.51144  Sterimol/L: 13.0089 
 
 Surface and Volume Properties
  Accessible surface: 601.583  Positive charged surface: 346.285  Negative charged surface: 255.298  Volume: 348.875
  Hydrophobic surface: 388.098  Hydrophilic surface: 213.485
 
 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.