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CHEMBLOCK-ZINC00050453

 MMsINC code: MMs00488779
Type: Neutral
Formula: C18H20N2O2
SMILES:   OC(=O)c1ccc(\N=C\c2ccc(N(CC)CC)cc2)cc1
InChI:   InChI=1/C18H20N2O2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(8-10-16)18(21)22/h5-13H,3-4H2,1-2H3,(H,21,22)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.86085  SlogP: 3.9816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388192  Sterimol/B1: 2.08987  Sterimol/B2: 2.47054  Sterimol/B3: 4.51772
  Sterimol/B4: 6.10739  Sterimol/L: 18.0894 
 
 Surface and Volume Properties
  Accessible surface: 579.655  Positive charged surface: 365.264  Negative charged surface: 214.391  Volume: 301.875
  Hydrophobic surface: 408.875  Hydrophilic surface: 170.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00488780
CHEMBLOCK-ZINC00050453