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IBS-ZINC02368826

 MMsINC code: MMs01845398
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC)C
InChI:   InChI=1/C18H22N4O2/c1-4-5-8-22-18-14(17(21-22)20-16(23)11-24-3)10-13-9-12(2)6-7-15(13)19-18/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -5.56132  SlogP: 3.54432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039963  Sterimol/B1: 2.0874  Sterimol/B2: 2.53939  Sterimol/B3: 4.30562
  Sterimol/B4: 12.0626  Sterimol/L: 17.356 
 
 Surface and Volume Properties
  Accessible surface: 639.201  Positive charged surface: 457.435  Negative charged surface: 170.384  Volume: 323.125
  Hydrophobic surface: 523.509  Hydrophilic surface: 115.692
 
 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.