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CHEMBRIDGE-ZINC04820422

 MMsINC code: MMs00792646
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(CC)C(=O)NC(C1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-2-20(25-19-15-7-4-8-16-19)22(24)23-21(18-13-9-10-14-18)17-11-5-3-6-12-17/h3-8,11-12,15-16,18,20-21H,2,9-10,13-14H2,1H3,(H,23,24)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.56386  SlogP: 4.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112954  Sterimol/B1: 2.29601  Sterimol/B2: 4.82812  Sterimol/B3: 5.91134
  Sterimol/B4: 7.04136  Sterimol/L: 15.6634 
 
 Surface and Volume Properties
  Accessible surface: 627.708  Positive charged surface: 401.489  Negative charged surface: 226.219  Volume: 356.875
  Hydrophobic surface: 574.983  Hydrophilic surface: 52.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.