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ASINEX-ZINC00848844

 MMsINC code: MMs00191321
Type: Neutral
Formula: C22H18N2O3
SMILES:   O1CCN(CC1)c1c2c3c(cc1)C(=O)N(C(=O)c3ccc2)c1ccccc1
InChI:   InChI=1/C22H18N2O3/c25-21-17-8-4-7-16-19(23-11-13-27-14-12-23)10-9-18(20(16)17)22(26)24(21)15-5-2-1-3-6-15/h1-10H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -5.85536  SlogP: 3.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653784  Sterimol/B1: 3.61674  Sterimol/B2: 3.63172  Sterimol/B3: 3.66622
  Sterimol/B4: 6.3342  Sterimol/L: 17.5596 
 
 Surface and Volume Properties
  Accessible surface: 588.778  Positive charged surface: 372.211  Negative charged surface: 206.555  Volume: 339.375
  Hydrophobic surface: 503.986  Hydrophilic surface: 84.792
 
 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.