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NCID-ZINC01730499

 MMsINC code: MMs02353402
Type: Neutral
Formula: C17H25N3O6
SMILES:   Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H25N3O6/c1-7(2)12(17(25)26)19-16(24)13(9(4)21)20-15(23)10-6-5-8(3)14(22)11(10)18/h5-7,9,12-13,21-22H,18H2,1-4H3,(H,19,24)(H,20,23)(H,25,26)/t9-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.402 g/mol  logS: -2.07424  SlogP: -0.01258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554393  Sterimol/B1: 2.56392  Sterimol/B2: 3.65692  Sterimol/B3: 4.27053
  Sterimol/B4: 7.13215  Sterimol/L: 17.9196 
 
 Surface and Volume Properties
  Accessible surface: 614.593  Positive charged surface: 401.879  Negative charged surface: 212.714  Volume: 337
  Hydrophobic surface: 330.559  Hydrophilic surface: 284.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02353403
NCID-ZINC01730499