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ASINEX-ZINC04217639

 MMsINC code: MMs00318668
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(N1CCCCC1)c1cccnc1N1CCCC1
InChI:   InChI=1/C15H21N3O/c19-15(18-11-2-1-3-12-18)13-7-6-8-16-14(13)17-9-4-5-10-17/h6-8H,1-5,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -1.71208  SlogP: 2.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155308  Sterimol/B1: 2.52781  Sterimol/B2: 3.58505  Sterimol/B3: 3.90606
  Sterimol/B4: 7.91173  Sterimol/L: 12.6548 
 
 Surface and Volume Properties
  Accessible surface: 486.842  Positive charged surface: 392.681  Negative charged surface: 94.1613  Volume: 262.25
  Hydrophobic surface: 444.148  Hydrophilic surface: 42.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.