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IBS-ZINC02324798

 MMsINC code: MMs01832617
Type: Neutral
Formula: C20H26N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCOC)c3oc1nc2C(C)C
InChI:   InChI=1/C20H26N4O3/c1-11(2)15-13-9-26-20(3,4)8-12(13)14-16-17(27-19(14)24-15)18(23-10-22-16)21-6-7-25-5/h10-11H,6-9H2,1-5H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.97669  SlogP: 4.07037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052872  Sterimol/B1: 2.4351  Sterimol/B2: 2.59193  Sterimol/B3: 4.883
  Sterimol/B4: 9.67298  Sterimol/L: 17.2775 
 
 Surface and Volume Properties
  Accessible surface: 653.743  Positive charged surface: 524.608  Negative charged surface: 123.599  Volume: 358.75
  Hydrophobic surface: 437.567  Hydrophilic surface: 216.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.