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IBS-ZINC01870344

 MMsINC code: MMs01779292
Type: Neutral
Formula: C26H22N6O2
SMILES:   Oc1ccccc1\C=N/n1c2nc3c(nc2c(C(=O)Nc2cc(cc(c2)C)C)c1N)cccc3
InChI:   InChI=1/C26H22N6O2/c1-15-11-16(2)13-18(12-15)29-26(34)22-23-25(31-20-9-5-4-8-19(20)30-23)32(24(22)27)28-14-17-7-3-6-10-21(17)33/h3-14,33H,27H2,1-2H3,(H,29,34)/b28-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.502 g/mol  logS: -7.14157  SlogP: 4.62364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145655  Sterimol/B1: 3.34447  Sterimol/B2: 5.12154  Sterimol/B3: 6.0201
  Sterimol/B4: 7.36664  Sterimol/L: 16.5089 
 
 Surface and Volume Properties
  Accessible surface: 728.005  Positive charged surface: 426.979  Negative charged surface: 301.026  Volume: 422.875
  Hydrophobic surface: 543.701  Hydrophilic surface: 184.304
 
 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.