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PUBCHEM-ZINC05932560

 MMsINC code: MMs03450493
Type: Neutral
Formula: C14H20N4O
SMILES:   OCCC1=CC=CN(Cc2cnc(nc2N)C)C1C
InChI:   InChI=1/C14H20N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,10,19H,5,7,9H2,1-2H3,(H2,15,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -1.12703  SlogP: 1.66022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189434  Sterimol/B1: 2.49079  Sterimol/B2: 3.74627  Sterimol/B3: 4.22573
  Sterimol/B4: 7.02996  Sterimol/L: 13.7987 
 
 Surface and Volume Properties
  Accessible surface: 498.404  Positive charged surface: 363.734  Negative charged surface: 134.67  Volume: 264.75
  Hydrophobic surface: 334.879  Hydrophilic surface: 163.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.