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PUBCHEM-ZINC03685933

 MMsINC code: MMs03041317
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-4-5-8-17-10-12-21-20(15-17)19(9-6-7-14-25)24(26-21)18-11-13-22(27-2)23(16-18)28-3/h10-13,15-16,26H,4-9,14,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -6.29584  SlogP: 4.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104256  Sterimol/B1: 3.13108  Sterimol/B2: 6.09752  Sterimol/B3: 6.24959
  Sterimol/B4: 7.53284  Sterimol/L: 20.195 
 
 Surface and Volume Properties
  Accessible surface: 758.921  Positive charged surface: 611.166  Negative charged surface: 143.353  Volume: 411.625
  Hydrophobic surface: 620.075  Hydrophilic surface: 138.846
 
 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:


MMs03041316
PUBCHEM-ZINC03685933