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ASINEX-ZINC04965952

 MMsINC code: MMs00414857
Type: Neutral
Formula: C14H20N4O
SMILES:   O=C(NCC=C)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C14H20N4O/c1-3-7-15-13(19)12-5-9-18(10-6-12)14-16-8-4-11(2)17-14/h3-4,8,12H,1,5-7,9-10H2,2H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -2.10794  SlogP: 1.30362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344528  Sterimol/B1: 2.29739  Sterimol/B2: 2.71825  Sterimol/B3: 3.54294
  Sterimol/B4: 6.67453  Sterimol/L: 16.6835 
 
 Surface and Volume Properties
  Accessible surface: 529.178  Positive charged surface: 393.696  Negative charged surface: 135.482  Volume: 264.75
  Hydrophobic surface: 403.681  Hydrophilic surface: 125.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.