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ENAMINE-ZINC03217826

 MMsINC code: MMs01311371
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1ncc(nc1)C
InChI:   InChI=1/C17H19N3O4/c1-12-9-20-15(10-19-12)17(22)24-11-16(21)18-8-7-13-3-5-14(23-2)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -1.76896  SlogP: 1.30929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245474  Sterimol/B1: 2.3164  Sterimol/B2: 3.56565  Sterimol/B3: 3.91237
  Sterimol/B4: 6.11247  Sterimol/L: 21.9739 
 
 Surface and Volume Properties
  Accessible surface: 628.413  Positive charged surface: 451.523  Negative charged surface: 176.89  Volume: 314.25
  Hydrophobic surface: 491.81  Hydrophilic surface: 136.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.