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CHEMBRIDGE-ZINC00476225

 MMsINC code: MMs00629284
Type: Neutral
Formula: C21H22N2O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)Nc2c(cccc2C)C(C)C)c1C
InChI:   InChI=1/C21H22N2O2/c1-13(2)17-12-8-9-14(3)19(17)22-21(24)18-15(4)25-23-20(18)16-10-6-5-7-11-16/h5-13H,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -6.06117  SlogP: 5.33414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103156  Sterimol/B1: 2.71082  Sterimol/B2: 3.319  Sterimol/B3: 5.07722
  Sterimol/B4: 8.49322  Sterimol/L: 14.65 
 
 Surface and Volume Properties
  Accessible surface: 568.563  Positive charged surface: 311.089  Negative charged surface: 257.473  Volume: 337
  Hydrophobic surface: 475.889  Hydrophilic surface: 92.674
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.