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PUBCHEM-ZINC02439031

 MMsINC code: MMs02887706
Type: Neutral
Formula: C26H28N4O3
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N2CCN(CC2)c2ccccc2)C1
InChI:   InChI=1/C26H28N4O3/c1-32-24-9-8-18(16-25(24)33-2)19-14-22-21(23(31)15-19)17-27-26(28-22)30-12-10-29(11-13-30)20-6-4-3-5-7-20/h3-9,16-17,19H,10-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -5.01579  SlogP: 3.73307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645305  Sterimol/B1: 2.12512  Sterimol/B2: 3.30791  Sterimol/B3: 7.41741
  Sterimol/B4: 7.62293  Sterimol/L: 22.1133 
 
 Surface and Volume Properties
  Accessible surface: 750.772  Positive charged surface: 567.945  Negative charged surface: 182.828  Volume: 427.875
  Hydrophobic surface: 650.195  Hydrophilic surface: 100.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.