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PUBCHEM-ZINC03685943

 MMsINC code: MMs03041323
Type: Ionized
Formula: C23H31N2O+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O/c1-3-4-8-17-12-13-22-21(15-17)20(11-5-6-14-24)23(25-22)18-9-7-10-19(16-18)26-2/h7,9-10,12-13,15-16,25H,3-6,8,11,14,24H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -6.24546  SlogP: 4.75064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067447  Sterimol/B1: 3.66599  Sterimol/B2: 4.54251  Sterimol/B3: 6.41058
  Sterimol/B4: 6.77285  Sterimol/L: 19.0353 
 
 Surface and Volume Properties
  Accessible surface: 711.383  Positive charged surface: 547.109  Negative charged surface: 159.684  Volume: 387.75
  Hydrophobic surface: 577.087  Hydrophilic surface: 134.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03041322
PUBCHEM-ZINC03685943