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PUBCHEM-ZINC03687051

 MMsINC code: MMs03041811
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1c(cc(cc1C)C)C)CC
InChI:   InChI=1/C23H30N2/c1-5-18-9-10-21-20(14-18)19(8-6-7-11-24)23(25-21)22-16(3)12-15(2)13-17(22)4/h9-10,12-14,25H,5-8,11,24H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -6.5864  SlogP: 4.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15215  Sterimol/B1: 4.15115  Sterimol/B2: 5.29644  Sterimol/B3: 5.64862
  Sterimol/B4: 7.4542  Sterimol/L: 16.751 
 
 Surface and Volume Properties
  Accessible surface: 675.413  Positive charged surface: 484.667  Negative charged surface: 186.1  Volume: 376.875
  Hydrophobic surface: 555.812  Hydrophilic surface: 119.601
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041810
PUBCHEM-ZINC03687051