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PUBCHEM-ZINC05384334

 MMsINC code: MMs03254072
Type: Neutral
Formula: C17H19N3O
SMILES:   Oc1ccc(cc1Cn1nnc2c1cccc2)CC(C)C
InChI:   InChI=1/C17H19N3O/c1-12(2)9-13-7-8-17(21)14(10-13)11-20-16-6-4-3-5-15(16)18-19-20/h3-8,10,12,21H,9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.4762  SlogP: 3.65007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976531  Sterimol/B1: 2.74656  Sterimol/B2: 3.11657  Sterimol/B3: 4.32736
  Sterimol/B4: 6.36086  Sterimol/L: 15.034 
 
 Surface and Volume Properties
  Accessible surface: 517.276  Positive charged surface: 312.838  Negative charged surface: 204.438  Volume: 285.75
  Hydrophobic surface: 386.783  Hydrophilic surface: 130.493
 
 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.