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IBS-ZINC02451384

 MMsINC code: MMs01868508
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCCC)C
InChI:   InChI=1/C18H22N4O2/c1-4-5-9-22-18-14(17(21-22)19-15(23)11-24-3)10-13-8-6-7-12(2)16(13)20-18/h6-8,10H,4-5,9,11H2,1-3H3,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -5.24787  SlogP: 3.54432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390478  Sterimol/B1: 2.12634  Sterimol/B2: 2.41882  Sterimol/B3: 4.28805
  Sterimol/B4: 12.0206  Sterimol/L: 16.9359 
 
 Surface and Volume Properties
  Accessible surface: 624.232  Positive charged surface: 448.852  Negative charged surface: 165.203  Volume: 322.5
  Hydrophobic surface: 516.212  Hydrophilic surface: 108.02
 
 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.