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NCID-ZINC05543836

 MMsINC code: MMs02473144
Type: Neutral
Formula: C28H36N8O4
SMILES:   OCCN(CCO)c1nc(NCc2ccccc2)c2nc(nc(NCc3ccccc3)c2n1)N(CCO)CCO
InChI:   InChI=1/C28H36N8O4/c37-15-11-35(12-16-38)27-32-24-23(25(33-27)29-19-21-7-3-1-4-8-21)31-28(36(13-17-39)14-18-40)34-26(24)30-20-22-9-5-2-6-10-22/h1-10,37-40H,11-20H2,(H,29,32,33)(H,30,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.648 g/mol  logS: -5.00546  SlogP: 1.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106248  Sterimol/B1: 4.3072  Sterimol/B2: 4.30852  Sterimol/B3: 7.39224
  Sterimol/B4: 7.636  Sterimol/L: 20.793 
 
 Surface and Volume Properties
  Accessible surface: 916.11  Positive charged surface: 685.811  Negative charged surface: 230.3  Volume: 534.75
  Hydrophobic surface: 649.694  Hydrophilic surface: 266.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.