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PUBCHEM-ZINC06064667

 MMsINC code: MMs03519144
Type: Neutral
Formula: C26H26N3O2+
SMILES:   O(CC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-19-11-13-21(14-12-19)29-18-20(17-25(29)30)26-27-23-9-5-6-10-24(23)28(26)15-16-31-22-7-3-2-4-8-22/h2-14,20H,15-18H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.513 g/mol  logS: -5.65545  SlogP: 4.62972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645644  Sterimol/B1: 3.57423  Sterimol/B2: 4.30925  Sterimol/B3: 5.08877
  Sterimol/B4: 9.11039  Sterimol/L: 18.4931 
 
 Surface and Volume Properties
  Accessible surface: 721.179  Positive charged surface: 436.151  Negative charged surface: 285.027  Volume: 411.75
  Hydrophobic surface: 636.345  Hydrophilic surface: 84.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.