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IBS-ZINC02340896

 MMsINC code: MMs01837272
Type: Neutral
Formula: C20H26N4O3
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCO)c3oc1nc2CCC
InChI:   InChI=1/C20H26N4O3/c1-4-6-14-13-10-26-20(2,3)9-12(13)15-16-17(27-19(15)24-14)18(23-11-22-16)21-7-5-8-25/h11,25H,4-10H2,1-3H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -5.14673  SlogP: 3.63544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315819  Sterimol/B1: 2.32014  Sterimol/B2: 3.12509  Sterimol/B3: 3.34488
  Sterimol/B4: 10.1518  Sterimol/L: 18.2706 
 
 Surface and Volume Properties
  Accessible surface: 650.2  Positive charged surface: 499.775  Negative charged surface: 145.412  Volume: 357.25
  Hydrophobic surface: 400.861  Hydrophilic surface: 249.339
 
 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.