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PUBCHEM-ZINC03690268

 MMsINC code: MMs03043514
Type: Ionized
Formula: C23H26N3O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2)c1CCCC[NH3+]
InChI:   InChI=1/C23H25N3O/c1-2-27-21-13-12-19(18-10-7-15-25-23(18)21)22-17(9-5-6-14-24)16-8-3-4-11-20(16)26-22/h3-4,7-8,10-13,15,26H,2,5-6,9,14,24H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.481 g/mol  logS: -5.14163  SlogP: 4.34637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202818  Sterimol/B1: 2.83141  Sterimol/B2: 4.66922  Sterimol/B3: 6.93985
  Sterimol/B4: 8.43226  Sterimol/L: 17.0585 
 
 Surface and Volume Properties
  Accessible surface: 676.965  Positive charged surface: 499.198  Negative charged surface: 171.092  Volume: 377
  Hydrophobic surface: 527.557  Hydrophilic surface: 149.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03043513
PUBCHEM-ZINC03690268