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CHEMBRIDGE-ZINC04276421

 MMsINC code: MMs00767201
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N(CCCC(=O)NC2CCCCC2)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C22H24N2O3/c25-19(23-16-9-2-1-3-10-16)13-6-14-24-21(26)17-11-4-7-15-8-5-12-18(20(15)17)22(24)27/h4-5,7-8,11-12,16H,1-3,6,9-10,13-14H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.54001  SlogP: 3.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524997  Sterimol/B1: 2.3866  Sterimol/B2: 2.68373  Sterimol/B3: 5.4159
  Sterimol/B4: 7.12215  Sterimol/L: 19.0569 
 
 Surface and Volume Properties
  Accessible surface: 641.215  Positive charged surface: 421.875  Negative charged surface: 208.268  Volume: 355.625
  Hydrophobic surface: 538.98  Hydrophilic surface: 102.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.