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CHEMDIV-ZINC06821067

 MMsINC code: MMs01043917
Type: Neutral
Formula: C20H21N3O2
SMILES:   o1c(nnc1CC(=O)NCCc1cc(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2/c1-14-6-8-17(9-7-14)20-23-22-19(25-20)13-18(24)21-11-10-16-5-3-4-15(2)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -6.16854  SlogP: 3.25478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049212  Sterimol/B1: 2.84728  Sterimol/B2: 3.94362  Sterimol/B3: 3.99199
  Sterimol/B4: 6.61584  Sterimol/L: 21.0984 
 
 Surface and Volume Properties
  Accessible surface: 655.428  Positive charged surface: 393.007  Negative charged surface: 262.421  Volume: 335.75
  Hydrophobic surface: 541.088  Hydrophilic surface: 114.34
 
 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.