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IBS-ZINC01283241

 MMsINC code: MMs01765972
Type: Neutral
Formula: C26H26N6O2
SMILES:   Oc1ccccc1\C=N/n1c2nc3c(nc2c(C(=O)NCCC=2CCCCC=2)c1N)cccc3
InChI:   InChI=1/C26H26N6O2/c27-24-22(26(34)28-15-14-17-8-2-1-3-9-17)23-25(31-20-12-6-5-11-19(20)30-23)32(24)29-16-18-10-4-7-13-21(18)33/h4-8,10-13,16,33H,1-3,9,14-15,27H2,(H,28,34)/b29-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.534 g/mol  logS: -6.33722  SlogP: 4.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835536  Sterimol/B1: 2.69691  Sterimol/B2: 5.09349  Sterimol/B3: 6.11014
  Sterimol/B4: 9.51794  Sterimol/L: 18.0721 
 
 Surface and Volume Properties
  Accessible surface: 740.832  Positive charged surface: 476.633  Negative charged surface: 264.199  Volume: 433.625
  Hydrophobic surface: 542.16  Hydrophilic surface: 198.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.