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IBS-ZINC02351348

 MMsINC code: MMs01840478
Type: Neutral
Formula: C20H26N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCO)c3oc1nc2CC(C)C
InChI:   InChI=1/C20H26N4O3/c1-11(2)7-14-13-9-26-20(3,4)8-12(13)15-16-17(27-19(15)24-14)18(21-5-6-25)23-10-22-16/h10-11,25H,5-9H2,1-4H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -5.46018  SlogP: 3.49134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492465  Sterimol/B1: 2.30024  Sterimol/B2: 3.19401  Sterimol/B3: 3.42212
  Sterimol/B4: 10.1595  Sterimol/L: 16.2751 
 
 Surface and Volume Properties
  Accessible surface: 626.544  Positive charged surface: 480.832  Negative charged surface: 140.025  Volume: 353.375
  Hydrophobic surface: 372.499  Hydrophilic surface: 254.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.