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IBS-ZINC02213014

 MMsINC code: MMs01804632
Type: Neutral
Formula: C19H24N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NC(CC)CO)c3oc1nc2C
InChI:   InChI=1/C19H24N4O3/c1-5-11(7-24)23-17-16-15(20-9-21-17)14-12-6-19(3,4)25-8-13(12)10(2)22-18(14)26-16/h9,11,24H,5-8H2,1-4H3,(H,20,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -4.75695  SlogP: 3.37989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683938  Sterimol/B1: 2.17055  Sterimol/B2: 5.01657  Sterimol/B3: 6.10685
  Sterimol/B4: 6.34112  Sterimol/L: 16.2292 
 
 Surface and Volume Properties
  Accessible surface: 614.212  Positive charged surface: 464.94  Negative charged surface: 143.984  Volume: 339.5
  Hydrophobic surface: 388.334  Hydrophilic surface: 225.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.