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PUBCHEM-ZINC04157280

 MMsINC code: MMs03094596
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(C)c1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H27N3O2/c1-18-12-13-29-24(17-27-25(29)14-18)23(21-10-7-11-22(15-21)31-3)16-26(30)28-19(2)20-8-5-4-6-9-20/h4-15,17,19,23H,16H2,1-3H3,(H,28,30)/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.97651  SlogP: 5.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101371  Sterimol/B1: 2.56965  Sterimol/B2: 3.01674  Sterimol/B3: 5.52573
  Sterimol/B4: 10.6079  Sterimol/L: 19.0756 
 
 Surface and Volume Properties
  Accessible surface: 725.687  Positive charged surface: 467.548  Negative charged surface: 258.139  Volume: 418.125
  Hydrophobic surface: 652.045  Hydrophilic surface: 73.642
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.