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CHEMDIV-ZINC03044784

 MMsINC code: MMs00907387
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(NCCCN(CC)c1ccccc1)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C26H26N4O/c1-2-30(21-11-4-3-5-12-21)17-9-16-28-26(31)23-18-25(20-10-8-15-27-19-20)29-24-14-7-6-13-22(23)24/h3-8,10-15,18-19H,2,9,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.50732  SlogP: 4.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862249  Sterimol/B1: 2.45319  Sterimol/B2: 5.87323  Sterimol/B3: 7.84823
  Sterimol/B4: 8.24638  Sterimol/L: 17.782 
 
 Surface and Volume Properties
  Accessible surface: 740.206  Positive charged surface: 464.488  Negative charged surface: 263.939  Volume: 416
  Hydrophobic surface: 634.283  Hydrophilic surface: 105.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.