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PUBCHEM-ZINC06174281

 MMsINC code: MMs03580399
Type: Neutral
Formula: C28H33N2O2+
SMILES:   O(CCC[n+]1c2c([nH]c1COc1ccc(cc1)C(C)(C)C)cccc2)c1ccccc1C
InChI:   InChI=1/C28H32N2O2/c1-21-10-5-8-13-26(21)31-19-9-18-30-25-12-7-6-11-24(25)29-27(30)20-32-23-16-14-22(15-17-23)28(2,3)4/h5-8,10-17H,9,18-20H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -7.55084  SlogP: 6.64222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687266  Sterimol/B1: 2.08634  Sterimol/B2: 4.30002  Sterimol/B3: 6.66326
  Sterimol/B4: 12.0173  Sterimol/L: 17.5537 
 
 Surface and Volume Properties
  Accessible surface: 798.458  Positive charged surface: 518.391  Negative charged surface: 280.068  Volume: 451.875
  Hydrophobic surface: 688.584  Hydrophilic surface: 109.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.