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IBS-ZINC02434471

 MMsINC code: MMs01863020
Type: Neutral
Formula: C20H26N4O3
SMILES:   o1c2c(ncnc2NCC(OC)OC)c2c3c(CCCC3)c(nc12)CCC
InChI:   InChI=1/C20H26N4O3/c1-4-7-14-12-8-5-6-9-13(12)16-17-18(27-20(16)24-14)19(23-11-22-17)21-10-15(25-2)26-3/h11,15H,4-10H2,1-3H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -5.92181  SlogP: 3.63301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393387  Sterimol/B1: 2.24619  Sterimol/B2: 3.25845  Sterimol/B3: 4.62697
  Sterimol/B4: 10.0942  Sterimol/L: 17.1019 
 
 Surface and Volume Properties
  Accessible surface: 655.05  Positive charged surface: 539.29  Negative charged surface: 110.843  Volume: 359.625
  Hydrophobic surface: 502.571  Hydrophilic surface: 152.479
 
 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.