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PUBCHEM-ZINC03687044

 MMsINC code: MMs03041807
Type: Ionized
Formula: C22H29N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1cc(cc(c1)C)C)CC
InChI:   InChI=1/C22H28N2/c1-4-17-8-9-21-20(14-17)19(7-5-6-10-23)22(24-21)18-12-15(2)11-16(3)13-18/h8-9,11-14,24H,4-7,10,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.488 g/mol  logS: -6.11248  SlogP: 4.57868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151258  Sterimol/B1: 4.197  Sterimol/B2: 5.33745  Sterimol/B3: 5.61461
  Sterimol/B4: 7.46507  Sterimol/L: 15.9251 
 
 Surface and Volume Properties
  Accessible surface: 668.542  Positive charged surface: 489.002  Negative charged surface: 175.011  Volume: 360.375
  Hydrophobic surface: 542.13  Hydrophilic surface: 126.412
 
 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:


MMs03041806
PUBCHEM-ZINC03687044