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PUBCHEM-ZINC06080167

 MMsINC code: MMs03532837
Type: Neutral
Formula: C26H26N4O
SMILES:   O1C(n2nnc3c2cccc3)(C(Nc2ccccc2)c2ccccc2)C12CCCCC2
InChI:   InChI=1/C26H26N4O/c1-4-12-20(13-5-1)24(27-21-14-6-2-7-15-21)26(25(31-26)18-10-3-11-19-25)30-23-17-9-8-16-22(23)28-29-30/h1-2,4-9,12-17,24,27H,3,10-11,18-19H2/t24-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=174.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -6.22795  SlogP: 6.0776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132363  Sterimol/B1: 3.38867  Sterimol/B2: 4.24674  Sterimol/B3: 4.92744
  Sterimol/B4: 8.70868  Sterimol/L: 13.9626 
 
 Surface and Volume Properties
  Accessible surface: 625.971  Positive charged surface: 385.651  Negative charged surface: 240.32  Volume: 400.875
  Hydrophobic surface: 568.331  Hydrophilic surface: 57.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.