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IBS-ZINC02239643

 MMsINC code: MMs01812883
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCC4OCCC4)c3oc1nc2C
InChI:   InChI=1/C20H24N4O3/c1-11-14-9-26-20(2,3)7-13(14)15-16-17(27-19(15)24-11)18(23-10-22-16)21-8-12-5-4-6-25-12/h10,12H,4-9H2,1-3H3,(H,21,22,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=95.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -5.12553  SlogP: 3.78799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286677  Sterimol/B1: 2.30751  Sterimol/B2: 3.26106  Sterimol/B3: 3.30812
  Sterimol/B4: 9.04436  Sterimol/L: 18.5922 
 
 Surface and Volume Properties
  Accessible surface: 628.656  Positive charged surface: 486.752  Negative charged surface: 136.891  Volume: 349.25
  Hydrophobic surface: 446.358  Hydrophilic surface: 182.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.