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ENAMINE-ZINC03370050

 MMsINC code: MMs01401233
Type: Neutral
Formula: C21H21N3O4
SMILES:   o1c(nnc1COC(=O)C(NC(=O)c1ccccc1)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H21N3O4/c1-14(2)18(22-19(25)15-9-5-3-6-10-15)21(26)27-13-17-23-24-20(28-17)16-11-7-4-8-12-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=97.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -6.23668  SlogP: 3.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469981  Sterimol/B1: 2.63441  Sterimol/B2: 2.81936  Sterimol/B3: 4.82022
  Sterimol/B4: 6.00465  Sterimol/L: 21.572 
 
 Surface and Volume Properties
  Accessible surface: 678.528  Positive charged surface: 373.918  Negative charged surface: 304.61  Volume: 359.75
  Hydrophobic surface: 508.16  Hydrophilic surface: 170.368
 
 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.