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ASINEX-ZINC00300756

 MMsINC code: MMs00113827
Type: Neutral
Formula: C21H22N2O2
SMILES:   O=C(N\C(=C\c1ccccc1)\C(=O)NC1CCCC1)c1ccccc1
InChI:   InChI=1/C21H22N2O2/c24-20(17-11-5-2-6-12-17)23-19(15-16-9-3-1-4-10-16)21(25)22-18-13-7-8-14-18/h1-6,9-12,15,18H,7-8,13-14H2,(H,22,25)(H,23,24)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.99877  SlogP: 3.5163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681051  Sterimol/B1: 2.74862  Sterimol/B2: 3.13599  Sterimol/B3: 4.26783
  Sterimol/B4: 9.26584  Sterimol/L: 16.1249 
 
 Surface and Volume Properties
  Accessible surface: 602.419  Positive charged surface: 377.238  Negative charged surface: 225.181  Volume: 336.625
  Hydrophobic surface: 553.687  Hydrophilic surface: 48.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.