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ASINEX-ZINC00218045

 MMsINC code: MMs00093731
Type: Neutral
Formula: C15H18N2O3
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C15H18N2O3/c1-12(18)16-14(11-13-5-3-2-4-6-13)15(19)17-7-9-20-10-8-17/h2-6,11H,7-10H2,1H3,(H,16,18)/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.4678  SlogP: 1.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235148  Sterimol/B1: 2.25011  Sterimol/B2: 3.64712  Sterimol/B3: 4.63658
  Sterimol/B4: 7.80664  Sterimol/L: 13.3968 
 
 Surface and Volume Properties
  Accessible surface: 484.763  Positive charged surface: 338.807  Negative charged surface: 145.956  Volume: 265.625
  Hydrophobic surface: 419.463  Hydrophilic surface: 65.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.