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PUBCHEM-ZINC03739639

 MMsINC code: MMs03065918
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O2/c1-4-26-21-12-10-17(15-22(21)27-5-2)23-18(8-6-7-13-24)19-14-16(3)9-11-20(19)25-23/h9-12,14-15,25H,4-8,13,24H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.4046  SlogP: 4.50529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182479  Sterimol/B1: 2.58512  Sterimol/B2: 5.63969  Sterimol/B3: 7.55411
  Sterimol/B4: 7.57911  Sterimol/L: 17.9759 
 
 Surface and Volume Properties
  Accessible surface: 733.834  Positive charged surface: 558.602  Negative charged surface: 170.806  Volume: 395.125
  Hydrophobic surface: 576.089  Hydrophilic surface: 157.745
 
 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:


MMs03065917
PUBCHEM-ZINC03739639