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PUBCHEM-ZINC06910263

 MMsINC code: MMs03900301
Type: Ionized
Formula: C26H28N3O+
SMILES:   On1c2c(cccc2)c(C([NH+]2CCC(CC2)C)c2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C26H27N3O/c1-19-14-17-28(18-15-19)26(22-12-7-8-16-27-22)24-21-11-5-6-13-23(21)29(30)25(24)20-9-3-2-4-10-20/h2-13,16,19,26,30H,14-15,17-18H2,1H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -5.46353  SlogP: 4.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462156  Sterimol/B1: 3.42483  Sterimol/B2: 5.0586  Sterimol/B3: 6.87261
  Sterimol/B4: 8.34037  Sterimol/L: 13.9389 
 
 Surface and Volume Properties
  Accessible surface: 663.59  Positive charged surface: 440.369  Negative charged surface: 222.399  Volume: 412.625
  Hydrophobic surface: 594.15  Hydrophilic surface: 69.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03900300
PUBCHEM-ZINC06910263