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ASINEX-ZINC04487656

 MMsINC code: MMs00341269
Type: Neutral
Formula: C17H19N3O
SMILES:   O(CCCn1nnc2c1cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H19N3O/c1-13-8-9-15(12-14(13)2)21-11-5-10-20-17-7-4-3-6-16(17)18-19-20/h3-4,6-9,12H,5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -4.045  SlogP: 3.78364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053066  Sterimol/B1: 3.16222  Sterimol/B2: 3.43956  Sterimol/B3: 4.6346
  Sterimol/B4: 4.72759  Sterimol/L: 17.7299 
 
 Surface and Volume Properties
  Accessible surface: 558.64  Positive charged surface: 322.975  Negative charged surface: 235.665  Volume: 287.875
  Hydrophobic surface: 493.012  Hydrophilic surface: 65.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.