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PUBCHEM-ZINC05734559

 MMsINC code: MMs03364863
Type: Neutral
Formula: C28H32N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CCCCCC)c1ccccc1
InChI:   InChI=1/C28H31N3O/c1-2-3-4-13-20-31-26-19-12-11-18-24(26)29-27(31)25(21-22-14-7-5-8-15-22)30-28(32)23-16-9-6-10-17-23/h5-12,14-19,25H,2-4,13,20-21H2,1H3,(H,30,32)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.584 g/mol  logS: -7.32406  SlogP: 6.11137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817998  Sterimol/B1: 3.76538  Sterimol/B2: 3.78785  Sterimol/B3: 4.21314
  Sterimol/B4: 11.2075  Sterimol/L: 18.5293 
 
 Surface and Volume Properties
  Accessible surface: 749.173  Positive charged surface: 475.641  Negative charged surface: 273.532  Volume: 448
  Hydrophobic surface: 665.276  Hydrophilic surface: 83.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.