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IBS-ZINC00538230

 MMsINC code: MMs01750100
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC(C)C)C
InChI:   InChI=1/C18H22N4O2/c1-11(2)9-22-18-14(17(21-22)20-16(23)10-24-4)8-13-7-12(3)5-6-15(13)19-18/h5-8,11H,9-10H2,1-4H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -5.24787  SlogP: 3.40022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349691  Sterimol/B1: 2.43677  Sterimol/B2: 3.13843  Sterimol/B3: 3.40051
  Sterimol/B4: 10.4259  Sterimol/L: 17.437 
 
 Surface and Volume Properties
  Accessible surface: 618.505  Positive charged surface: 435.439  Negative charged surface: 171.842  Volume: 323
  Hydrophobic surface: 498.55  Hydrophilic surface: 119.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.