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CHEMBRIDGE-ZINC02989577

MMsINC code: MMs00746826

Type: Neutral
Formula: C19H22N2O2
SMILES:   O=C(NC1CCCCCC1)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H22N2O2/c22-18(20-15-10-3-1-2-4-11-15)19(23)21-17-13-7-9-14-8-5-6-12-16(14)17/h5-9,12-13,15H,1-4,10-11H2,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -5.62378  SlogP: 3.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434909  Sterimol/B1: 3.15465  Sterimol/B2: 3.3042  Sterimol/B3: 4.33949
  Sterimol/B4: 6.79266  Sterimol/L: 17.6708 
 
 Surface and Volume Properties
  Accessible surface: 566.265  Positive charged surface: 354.686  Negative charged surface: 201.223  Volume: 309.75
  Hydrophobic surface: 488.957  Hydrophilic surface: 77.308
 
 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.