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ENAMINE-ZINC03336329

 MMsINC code: MMs01380044
Type: Neutral
Formula: C17H21N3O5
SMILES:   O=C1N(c2c(NC1=O)cc(cc2)C(OCC(=O)NC(CC)C)=O)CC
InChI:   InChI=1/C17H21N3O5/c1-4-10(3)18-14(21)9-25-17(24)11-6-7-13-12(8-11)19-15(22)16(23)20(13)5-2/h6-8,10H,4-5,9H2,1-3H3,(H,18,21)(H,19,22)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -3.56961  SlogP: 1.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329813  Sterimol/B1: 2.2461  Sterimol/B2: 4.04593  Sterimol/B3: 5.30764
  Sterimol/B4: 5.61828  Sterimol/L: 18.542 
 
 Surface and Volume Properties
  Accessible surface: 612.269  Positive charged surface: 390.773  Negative charged surface: 221.496  Volume: 321.625
  Hydrophobic surface: 356.079  Hydrophilic surface: 256.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.