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CHEMDIV-ZINC01895111

 MMsINC code: MMs00869216
Type: Neutral
Formula: C17H17N3O
SMILES:   OCCCNc1nnc(c2c1cccc2)-c1ccccc1
InChI:   InChI=1/C17H17N3O/c21-12-6-11-18-17-15-10-5-4-9-14(15)16(19-20-17)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -4.49957  SlogP: 3.0911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252952  Sterimol/B1: 2.83649  Sterimol/B2: 2.8994  Sterimol/B3: 3.04242
  Sterimol/B4: 7.72774  Sterimol/L: 17.3226 
 
 Surface and Volume Properties
  Accessible surface: 541.364  Positive charged surface: 326.373  Negative charged surface: 201.167  Volume: 276.5
  Hydrophobic surface: 432.607  Hydrophilic surface: 108.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.