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PUBCHEM-ZINC05669345

 MMsINC code: MMs03341197
Type: Neutral
Formula: C26H30N3O+
SMILES:   Oc1c(cc(-[n+]2c3c([nH]c2-c2cccnc2)cccc3)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C26H29N3O/c1-25(2,3)19-14-18(15-20(23(19)30)26(4,5)6)29-22-12-8-7-11-21(22)28-24(29)17-10-9-13-27-16-17/h7-16,30H,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -7.97589  SlogP: 5.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367977  Sterimol/B1: 2.32333  Sterimol/B2: 2.97962  Sterimol/B3: 6.79313
  Sterimol/B4: 9.87161  Sterimol/L: 13.2581 
 
 Surface and Volume Properties
  Accessible surface: 649.506  Positive charged surface: 437.318  Negative charged surface: 212.188  Volume: 412.625
  Hydrophobic surface: 484.428  Hydrophilic surface: 165.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.