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PUBCHEM-ZINC06146177

 MMsINC code: MMs03563236
Type: Neutral
Formula: C28H32N3O3+
SMILES:   O1CCOc2c1cc1[nH]c([n+](c1c2)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
)-c1cccnc1
InChI:   InChI=1/C28H31N3O3/c1-27(2,3)19-12-18(13-20(25(19)32)28(4,5)6)31-22-15-24-23(33-10-11-34-24)14-21(22)30-26(31)17-8-7-9-29-16-17/h7-9,12-16,32H,10-11H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.582 g/mol  logS: -8.22549  SlogP: 5.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252225  Sterimol/B1: 2.65807  Sterimol/B2: 5.97633  Sterimol/B3: 7.23645
  Sterimol/B4: 8.17045  Sterimol/L: 16.2411 
 
 Surface and Volume Properties
  Accessible surface: 722.727  Positive charged surface: 516.009  Negative charged surface: 206.718  Volume: 451
  Hydrophobic surface: 535.953  Hydrophilic surface: 186.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.