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IBS-ZINC05340844

 MMsINC code: MMs01939929
Type: Neutral
Formula: C20H26N4O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCCCC)c3oc1nc2C
InChI:   InChI=1/C20H26N4O2/c1-5-6-7-8-21-18-17-16(22-11-23-18)15-13-9-20(3,4)25-10-14(13)12(2)24-19(15)26-17/h11H,5-10H2,1-4H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -5.98993  SlogP: 4.79919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207845  Sterimol/B1: 3.09896  Sterimol/B2: 3.3676  Sterimol/B3: 5.1747
  Sterimol/B4: 6.05039  Sterimol/L: 19.9801 
 
 Surface and Volume Properties
  Accessible surface: 646.825  Positive charged surface: 496.567  Negative charged surface: 144.577  Volume: 352
  Hydrophobic surface: 444.727  Hydrophilic surface: 202.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.