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CHEMBRIDGE-ZINC02815018

 MMsINC code: MMs00717852
Type: Neutral
Formula: C22H24N2O2
SMILES:   O=C(NCCCC)/C(/NC(=O)\C=C\c1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C22H24N2O2/c1-2-3-16-23-22(26)20(17-19-12-8-5-9-13-19)24-21(25)15-14-18-10-6-4-7-11-18/h4-15,17H,2-3,16H2,1H3,(H,23,26)(H,24,25)/b15-14+,20-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.59287  SlogP: 3.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258873  Sterimol/B1: 2.8071  Sterimol/B2: 3.3697  Sterimol/B3: 3.43726
  Sterimol/B4: 9.65914  Sterimol/L: 19.9341 
 
 Surface and Volume Properties
  Accessible surface: 681.255  Positive charged surface: 401.219  Negative charged surface: 280.036  Volume: 362.125
  Hydrophobic surface: 588.492  Hydrophilic surface: 92.763
 
 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.