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PUBCHEM-ZINC05284351

 MMsINC code: MMs03232386
Type: Neutral
Formula: C17H19N3O
SMILES:   Oc1c(cccc1Cn1nnc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C17H19N3O/c1-17(2,3)13-8-6-7-12(16(13)21)11-20-15-10-5-4-9-14(15)18-19-20/h4-10,21H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.16275  SlogP: 3.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120002  Sterimol/B1: 2.41562  Sterimol/B2: 4.39591  Sterimol/B3: 4.91512
  Sterimol/B4: 5.30587  Sterimol/L: 14.501 
 
 Surface and Volume Properties
  Accessible surface: 512.433  Positive charged surface: 293.426  Negative charged surface: 219.007  Volume: 284.875
  Hydrophobic surface: 380.675  Hydrophilic surface: 131.758
 
 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.