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CHEMBLOCK-ZINC00085558

 MMsINC code: MMs00495257
Type: Neutral
Formula: C17H19N3O
SMILES:   O=C1N(Nc2nc(cc(c12)C)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C17H19N3O/c1-11-10-13(17(2,3)4)18-15-14(11)16(21)20(19-15)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.57027  SlogP: 3.67482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367775  Sterimol/B1: 1.969  Sterimol/B2: 3.48832  Sterimol/B3: 3.61167
  Sterimol/B4: 7.63498  Sterimol/L: 15.9207 
 
 Surface and Volume Properties
  Accessible surface: 528.513  Positive charged surface: 330.148  Negative charged surface: 198.365  Volume: 284.625
  Hydrophobic surface: 408.36  Hydrophilic surface: 120.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.