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CHEMBLOCK-ZINC00106075

 MMsINC code: MMs00498335
Type: Neutral
Formula: C21H20N2O2
SMILES:   Oc1ccc(cc1)-c1n(nc2c1C(=O)C(C)C(C2)C)-c1ccccc1
InChI:   InChI=1/C21H20N2O2/c1-13-12-18-19(21(25)14(13)2)20(15-8-10-17(24)11-9-15)23(22-18)16-6-4-3-5-7-16/h3-11,13-14,24H,12H2,1-2H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=103.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -5.0144  SlogP: 4.25587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510735  Sterimol/B1: 3.02901  Sterimol/B2: 3.15434  Sterimol/B3: 4.7302
  Sterimol/B4: 7.37921  Sterimol/L: 14.5812 
 
 Surface and Volume Properties
  Accessible surface: 568.443  Positive charged surface: 355.481  Negative charged surface: 212.962  Volume: 325.75
  Hydrophobic surface: 443.675  Hydrophilic surface: 124.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.