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PUBCHEM-ZINC00090950

 MMsINC code: MMs02632264
Type: Neutral
Formula: C21H20N2O2
SMILES:   Oc1ccc(cc1)-c1n(nc2c1C(=O)CC(C2)(C)C)-c1ccccc1
InChI:   InChI=1/C21H20N2O2/c1-21(2)12-17-19(18(25)13-21)20(14-8-10-16(24)11-9-14)23(22-17)15-6-4-3-5-7-15/h3-11,24H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -5.32785  SlogP: 4.39997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077946  Sterimol/B1: 2.90311  Sterimol/B2: 3.75944  Sterimol/B3: 5.81586
  Sterimol/B4: 6.28936  Sterimol/L: 14.2158 
 
 Surface and Volume Properties
  Accessible surface: 564.06  Positive charged surface: 343.154  Negative charged surface: 220.906  Volume: 326
  Hydrophobic surface: 436.994  Hydrophilic surface: 127.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.