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IFLAB-ZINC03908645

MMsINC code: MMs02006675

Type: Neutral
Formula: C16H17N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)N
InChI:   InChI=1/C16H17N3O4/c17-16(22)15(21)12-9-19(13-4-2-1-3-11(12)13)10-14(20)18-5-7-23-8-6-18/h1-4,9H,5-8,10H2,(H2,17,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -2.51032  SlogP: 0.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828304  Sterimol/B1: 2.91478  Sterimol/B2: 3.52714  Sterimol/B3: 3.7192
  Sterimol/B4: 9.2045  Sterimol/L: 14.2021 
 
 Surface and Volume Properties
  Accessible surface: 540.213  Positive charged surface: 360.82  Negative charged surface: 173.55  Volume: 289.625
  Hydrophobic surface: 360.995  Hydrophilic surface: 179.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.