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ENAMINE-ZINC03462710

 MMsINC code: MMs01458072
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)Nc1ccc(NC(=O)C)cc1)CC
InChI:   InChI=1/C18H21N3O4/c1-5-25-18(24)15-10(2)16(19-11(15)3)17(23)21-14-8-6-13(7-9-14)20-12(4)22/h6-9,19H,5H2,1-4H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=81.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.34326  SlogP: 3.01894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231714  Sterimol/B1: 2.23778  Sterimol/B2: 2.52591  Sterimol/B3: 4.65503
  Sterimol/B4: 6.42474  Sterimol/L: 21.1235 
 
 Surface and Volume Properties
  Accessible surface: 642.011  Positive charged surface: 398.118  Negative charged surface: 243.892  Volume: 328.25
  Hydrophobic surface: 471.315  Hydrophilic surface: 170.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.