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IBS-ZINC02417798

 MMsINC code: MMs01857390
Type: Neutral
Formula: C26H28N6O4
SMILES:   O1CCN(CC1)CCCn1c2nc3c(nc2c(C(=O)NCc2cc4OCOc4cc2)c1N)cccc3
InChI:   InChI=1/C26H28N6O4/c27-24-22(26(33)28-15-17-6-7-20-21(14-17)36-16-35-20)23-25(30-19-5-2-1-4-18(19)29-23)32(24)9-3-8-31-10-12-34-13-11-31/h1-2,4-7,14H,3,8-13,15-16,27H2,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.548 g/mol  logS: -4.83882  SlogP: 3.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493943  Sterimol/B1: 2.49589  Sterimol/B2: 3.75041  Sterimol/B3: 4.66338
  Sterimol/B4: 11.2552  Sterimol/L: 21.1336 
 
 Surface and Volume Properties
  Accessible surface: 813.117  Positive charged surface: 576.899  Negative charged surface: 236.217  Volume: 455.25
  Hydrophobic surface: 617.376  Hydrophilic surface: 195.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01857391
IBS-ZINC02417798