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ASINEX-ZINC00341542

 MMsINC code: MMs00121151
Type: Neutral
Formula: C18H17N3O4
SMILES:   O1CCN(CC1)c1c2c3c(cc1)C(=O)N(NC(=O)C)C(=O)c3ccc2
InChI:   InChI=1/C18H17N3O4/c1-11(22)19-21-17(23)13-4-2-3-12-15(20-7-9-25-10-8-20)6-5-14(16(12)13)18(21)24/h2-6H,7-10H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -4.32335  SlogP: 1.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558871  Sterimol/B1: 3.32307  Sterimol/B2: 3.75851  Sterimol/B3: 3.97626
  Sterimol/B4: 6.28539  Sterimol/L: 16.5926 
 
 Surface and Volume Properties
  Accessible surface: 546.215  Positive charged surface: 355.955  Negative charged surface: 184.074  Volume: 306.5
  Hydrophobic surface: 401.246  Hydrophilic surface: 144.969
 
 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.