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PUBCHEM-ZINC05757299

 MMsINC code: MMs03372554
Type: Neutral
Formula: C28H28N3O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[n+]1c2c([nH]c1C1CCC=CC1)cccc2
InChI:   InChI=1/C28H27N3O/c32-21(18-30-25-15-7-4-12-22(25)23-13-5-8-16-26(23)30)19-31-27-17-9-6-14-24(27)29-28(31)20-10-2-1-3-11-20/h1-2,4-9,12-17,20-21,32H,3,10-11,18-19H2/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -5.97172  SlogP: 5.9809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891885  Sterimol/B1: 2.67672  Sterimol/B2: 3.20043  Sterimol/B3: 4.59408
  Sterimol/B4: 10.612  Sterimol/L: 14.6717 
 
 Surface and Volume Properties
  Accessible surface: 678.628  Positive charged surface: 411.163  Negative charged surface: 256.608  Volume: 430.375
  Hydrophobic surface: 603.636  Hydrophilic surface: 74.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.