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CHEMDIV-ZINC05055187

 MMsINC code: MMs00984200
Type: Neutral
Formula: C20H19N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C20H19N3O2/c1-2-22(16-8-4-3-5-9-16)19(24)13-23-20-15(12-21-23)14-25-18-11-7-6-10-17(18)20/h3-12H,2,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.50054  SlogP: 4.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200648  Sterimol/B1: 2.55013  Sterimol/B2: 4.74117  Sterimol/B3: 6.45587
  Sterimol/B4: 6.9428  Sterimol/L: 14.4473 
 
 Surface and Volume Properties
  Accessible surface: 556.696  Positive charged surface: 352.935  Negative charged surface: 203.761  Volume: 326.25
  Hydrophobic surface: 473.162  Hydrophilic surface: 83.534
 
 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.