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PUBCHEM-ZINC06048157

 MMsINC code: MMs03513733
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OCC)cc3)C1c1ccccc1OCC)cccc2
InChI:   InChI=1/C26H26N2O3/c1-3-29-19-15-13-18(14-16-19)22-17-23-20-9-5-8-12-25(20)31-26(28(23)27-22)21-10-6-7-11-24(21)30-4-2/h5-16,23,26H,3-4,17H2,1-2H3/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.95912  SlogP: 5.9173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693919  Sterimol/B1: 3.61841  Sterimol/B2: 4.03031  Sterimol/B3: 6.02172
  Sterimol/B4: 6.55085  Sterimol/L: 19.1207 
 
 Surface and Volume Properties
  Accessible surface: 695.888  Positive charged surface: 446.739  Negative charged surface: 249.149  Volume: 411.125
  Hydrophobic surface: 624.58  Hydrophilic surface: 71.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.