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IBS-ZINC02338794

 MMsINC code: MMs01836647
Type: Neutral
Formula: C22H24N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCc4occc4)c3oc1nc2CCC
InChI:   InChI=1/C22H24N4O3/c1-4-6-16-15-11-28-22(2,3)9-14(15)17-18-19(29-21(17)26-16)20(25-12-24-18)23-10-13-7-5-8-27-13/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=84.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -6.66697  SlogP: 5.31264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401099  Sterimol/B1: 2.26506  Sterimol/B2: 3.17031  Sterimol/B3: 3.32918
  Sterimol/B4: 10.299  Sterimol/L: 17.2535 
 
 Surface and Volume Properties
  Accessible surface: 670.219  Positive charged surface: 455.619  Negative charged surface: 209.587  Volume: 374.5
  Hydrophobic surface: 460.354  Hydrophilic surface: 209.865
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.