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IBS-ZINC02333990

 MMsINC code: MMs01835291
Type: Neutral
Formula: C19H24N4O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCC(C)C)c3oc1nc2C
InChI:   InChI=1/C19H24N4O2/c1-10(2)7-20-17-16-15(21-9-22-17)14-12-6-19(4,5)24-8-13(12)11(3)23-18(14)25-16/h9-10H,6-8H2,1-5H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -5.16126  SlogP: 4.26499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350968  Sterimol/B1: 2.27922  Sterimol/B2: 2.54414  Sterimol/B3: 3.89639
  Sterimol/B4: 8.95608  Sterimol/L: 17.5145 
 
 Surface and Volume Properties
  Accessible surface: 600.399  Positive charged surface: 447.897  Negative charged surface: 147.489  Volume: 332.25
  Hydrophobic surface: 393.076  Hydrophilic surface: 207.323
 
 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.