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CHEMBRIDGE-ZINC04740452

 MMsINC code: MMs00781794
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(N1CCCc2c1cccc2)c1cc(NC(=O)C(CC)CC)ccc1
InChI:   InChI=1/C22H26N2O2/c1-3-16(4-2)21(25)23-19-12-7-10-18(15-19)22(26)24-14-8-11-17-9-5-6-13-20(17)24/h5-7,9-10,12-13,15-16H,3-4,8,11,14H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.27795  SlogP: 4.65427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252843  Sterimol/B1: 2.6271  Sterimol/B2: 3.86433  Sterimol/B3: 4.68897
  Sterimol/B4: 5.65335  Sterimol/L: 19.2578 
 
 Surface and Volume Properties
  Accessible surface: 624.95  Positive charged surface: 405.708  Negative charged surface: 219.242  Volume: 355
  Hydrophobic surface: 531.109  Hydrophilic surface: 93.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.