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IBS-ZINC02447842

 MMsINC code: MMs01867507
Type: Neutral
Formula: C28H26N6O2
SMILES:   O(C)c1ccccc1\C=N/n1c2nc3c(nc2c(C(=O)NCCCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C28H26N6O2/c1-36-23-16-8-5-13-20(23)18-31-34-26(29)24(25-27(34)33-22-15-7-6-14-21(22)32-25)28(35)30-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16,18H,9,12,17,29H2,1H3,(H,30,35)/b31-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.556 g/mol  logS: -6.81334  SlogP: 4.42007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137125  Sterimol/B1: 2.17326  Sterimol/B2: 3.70892  Sterimol/B3: 5.60939
  Sterimol/B4: 13.5513  Sterimol/L: 17.6387 
 
 Surface and Volume Properties
  Accessible surface: 796.095  Positive charged surface: 500.592  Negative charged surface: 295.502  Volume: 461.5
  Hydrophobic surface: 647.61  Hydrophilic surface: 148.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.