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PUBCHEM-ZINC05973440

 MMsINC code: MMs03468992
Type: Ionized
Formula: C24H36NO+
SMILES:   OC(C[NH+](CCCC)CCCC)c1ccc(cc1)CCc1ccccc1
InChI:   InChI=1/C24H35NO/c1-3-5-18-25(19-6-4-2)20-24(26)23-16-14-22(15-17-23)13-12-21-10-8-7-9-11-21/h7-11,14-17,24,26H,3-6,12-13,18-20H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.558 g/mol  logS: -5.6091  SlogP: 4.08574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264422  Sterimol/B1: 2.27747  Sterimol/B2: 2.33414  Sterimol/B3: 4.65211
  Sterimol/B4: 9.65239  Sterimol/L: 21.4478 
 
 Surface and Volume Properties
  Accessible surface: 747.46  Positive charged surface: 523.916  Negative charged surface: 223.544  Volume: 408.875
  Hydrophobic surface: 657.822  Hydrophilic surface: 89.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03468991
PUBCHEM-ZINC05973440