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CHEMDIV-ZINC06782259

 MMsINC code: MMs01022303
Type: Neutral
Formula: C16H17N3O3
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCOC
InChI:   InChI=1/C16H17N3O3/c1-22-10-8-17-15(20)11-19-13-6-3-2-5-12(13)18-9-4-7-14(18)16(19)21/h2-7,9H,8,10-11H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.2326  SlogP: 1.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440758  Sterimol/B1: 3.01149  Sterimol/B2: 3.5912  Sterimol/B3: 5.0224
  Sterimol/B4: 5.7017  Sterimol/L: 16.4239 
 
 Surface and Volume Properties
  Accessible surface: 543.505  Positive charged surface: 353.212  Negative charged surface: 190.292  Volume: 282.25
  Hydrophobic surface: 432.023  Hydrophilic surface: 111.482
 
 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.