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ASINEX-ZINC04512582

 MMsINC code: MMs00346911
Type: Neutral
Formula: C15H16N2O2
SMILES:   O(CC=C)c1ccc(cc1)C(=O)n1nc(cc1C)C
InChI:   InChI=1/C15H16N2O2/c1-4-9-19-14-7-5-13(6-8-14)15(18)17-12(3)10-11(2)16-17/h4-8,10H,1,9H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.04353  SlogP: 2.75324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149669  Sterimol/B1: 1.969  Sterimol/B2: 2.54818  Sterimol/B3: 2.80879
  Sterimol/B4: 8.18306  Sterimol/L: 16.3544 
 
 Surface and Volume Properties
  Accessible surface: 515.641  Positive charged surface: 304.465  Negative charged surface: 211.176  Volume: 257.375
  Hydrophobic surface: 408.694  Hydrophilic surface: 106.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.