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PUBCHEM-ZINC03688733

 MMsINC code: MMs03042721
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C23H30N2/c1-16-8-10-17(11-9-16)22-19(7-5-6-14-24)20-15-18(23(2,3)4)12-13-21(20)25-22/h8-13,15,25H,5-7,14,24H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -6.669  SlogP: 5.00539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750848  Sterimol/B1: 3.22462  Sterimol/B2: 3.58908  Sterimol/B3: 3.72674
  Sterimol/B4: 9.49213  Sterimol/L: 17.3277 
 
 Surface and Volume Properties
  Accessible surface: 675.616  Positive charged surface: 495.805  Negative charged surface: 174.875  Volume: 374.75
  Hydrophobic surface: 527.545  Hydrophilic surface: 148.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042720
PUBCHEM-ZINC03688733