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NCID-ZINC01572695

 MMsINC code: MMs02232373
Type: Neutral
Formula: C28H32N6O2
SMILES:   Oc1ccccc1-c1nc(ncc1C)NCCCCCCNc1nc(-c2ccccc2O)c(cn1)C
InChI:   InChI=1/C28H32N6O2/c1-19-17-31-27(33-25(19)21-11-5-7-13-23(21)35)29-15-9-3-4-10-16-30-28-32-18-20(2)26(34-28)22-12-6-8-14-24(22)36/h5-8,11-14,17-18,35-36H,3-4,9-10,15-16H2,1-2H3,(H,29,31,33)(H,30,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.604 g/mol  logS: -6.97582  SlogP: 5.71304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136663  Sterimol/B1: 2.56256  Sterimol/B2: 3.12317  Sterimol/B3: 3.97204
  Sterimol/B4: 7.49701  Sterimol/L: 27.6404 
 
 Surface and Volume Properties
  Accessible surface: 874.787  Positive charged surface: 627.546  Negative charged surface: 243.371  Volume: 484.125
  Hydrophobic surface: 689.347  Hydrophilic surface: 185.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.