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AURORAFEINCHEMIE-ZINC01815810

 MMsINC code: MMs00449055
Type: Neutral
Formula: C15H22N4O
SMILES:   O1Cc2c(CC1(C)C)c1c([nH]nc1N)nc2CCCC
InChI:   InChI=1/C15H22N4O/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -4.17875  SlogP: 3.00034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097108  Sterimol/B1: 2.461  Sterimol/B2: 4.3373  Sterimol/B3: 5.00085
  Sterimol/B4: 6.5791  Sterimol/L: 13.915 
 
 Surface and Volume Properties
  Accessible surface: 509.606  Positive charged surface: 369.859  Negative charged surface: 133.244  Volume: 273.125
  Hydrophobic surface: 295.542  Hydrophilic surface: 214.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.