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CHEMBRIDGE-ZINC04196338

 MMsINC code: MMs00765835
Type: Neutral
Formula: C22H23NO2
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C3C=CC(C12)C3=C1CCCCC1
InChI:   InChI=1/C22H23NO2/c24-21-19-16-11-12-17(18(16)15-9-5-2-6-10-15)20(19)22(25)23(21)13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,16-17,19-20H,2,5-6,9-10,13H2/t16-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -4.40083  SlogP: 4.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22324  Sterimol/B1: 3.12599  Sterimol/B2: 3.58044  Sterimol/B3: 4.27643
  Sterimol/B4: 7.87788  Sterimol/L: 11.9064 
 
 Surface and Volume Properties
  Accessible surface: 565.589  Positive charged surface: 363.992  Negative charged surface: 201.598  Volume: 333.625
  Hydrophobic surface: 461.71  Hydrophilic surface: 103.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.