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PUBCHEM-ZINC06476658

MMsINC code: MMs03756276

Type: Neutral
Formula: C17H19N3O4
SMILES:   O1CCN(CC1)C(=O)C(NC(=O)c1nc2c(cc1)cccc2)CO
InChI:   InChI=1/C17H19N3O4/c21-11-15(17(23)20-7-9-24-10-8-20)19-16(22)14-6-5-12-3-1-2-4-13(12)18-14/h1-6,15,21H,7-11H2,(H,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.42799  SlogP: 0.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854802  Sterimol/B1: 3.34142  Sterimol/B2: 3.5239  Sterimol/B3: 5.2769
  Sterimol/B4: 5.55782  Sterimol/L: 16.7701 
 
 Surface and Volume Properties
  Accessible surface: 577.476  Positive charged surface: 393.66  Negative charged surface: 178.671  Volume: 307.125
  Hydrophobic surface: 435.517  Hydrophilic surface: 141.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.