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ASINEX-ZINC00278551

 MMsINC code: MMs00106633
Type: Neutral
Formula: C19H19N3O
SMILES:   O1CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O/c1-14-6-8-15(9-7-14)18-16-4-2-3-5-17(16)20-19(21-18)22-10-12-23-13-11-22/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -5.82415  SlogP: 3.44182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496256  Sterimol/B1: 2.8168  Sterimol/B2: 3.13451  Sterimol/B3: 3.2626
  Sterimol/B4: 9.03778  Sterimol/L: 15.7161 
 
 Surface and Volume Properties
  Accessible surface: 561.004  Positive charged surface: 389.51  Negative charged surface: 164.728  Volume: 303.75
  Hydrophobic surface: 508.533  Hydrophilic surface: 52.471
 
 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.