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IBS-ZINC05216229

 MMsINC code: MMs01932076
Type: Neutral
Formula: C18H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCc1ccccc1)N1CC(CC(C1)C)C
InChI:   InChI=1/C18H24N6O2/c1-12-8-13(2)11-23(10-12)17-15(24(25)26)16(19)21-18(22-17)20-9-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H3,19,20,21,22)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -4.67257  SlogP: 3.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106056  Sterimol/B1: 2.25222  Sterimol/B2: 2.46862  Sterimol/B3: 6.00855
  Sterimol/B4: 8.73072  Sterimol/L: 16.5001 
 
 Surface and Volume Properties
  Accessible surface: 632.819  Positive charged surface: 422.5  Negative charged surface: 210.319  Volume: 341.875
  Hydrophobic surface: 412.17  Hydrophilic surface: 220.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.