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ENAMINE-ZINC03311473

 MMsINC code: MMs01364162
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C(NC2=O)(C)c2ccc(cc2)C)COC1
InChI:   InChI=1/C20H19N3O6/c1-12-3-5-15(6-4-12)20(2)18(24)22(19(25)21-20)9-13-7-16(23(26)27)8-14-10-28-11-29-17(13)14/h3-8H,9-11H2,1-2H3,(H,21,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -5.18257  SlogP: 3.58122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284132  Sterimol/B1: 2.93288  Sterimol/B2: 3.41387  Sterimol/B3: 6.50382
  Sterimol/B4: 8.11322  Sterimol/L: 13.5537 
 
 Surface and Volume Properties
  Accessible surface: 613.58  Positive charged surface: 359.859  Negative charged surface: 253.721  Volume: 348.75
  Hydrophobic surface: 394.891  Hydrophilic surface: 218.689
 
 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.