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CHEMBRIDGE-ZINC00312165

 MMsINC code: MMs00606682
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CCN1C=Nc2c(cccc2)C1=O)c1cc(ccc1C(C)(C)C)C
InChI:   InChI=1/C21H24N2O2/c1-15-9-10-17(21(2,3)4)19(13-15)25-12-11-23-14-22-18-8-6-5-7-16(18)20(23)24/h5-10,13-14H,11-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -6.00651  SlogP: 4.48712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157814  Sterimol/B1: 2.392  Sterimol/B2: 3.11799  Sterimol/B3: 5.54583
  Sterimol/B4: 7.77981  Sterimol/L: 14.9318 
 
 Surface and Volume Properties
  Accessible surface: 571.798  Positive charged surface: 380.934  Negative charged surface: 190.864  Volume: 343.625
  Hydrophobic surface: 489.137  Hydrophilic surface: 82.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.