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PUBCHEM-ZINC01229341

 MMsINC code: MMs02790610
Type: Ionized
Formula: C22H29N2+
SMILES:   [NH+]1(CC(CC(C1)C)C)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C22H28N2/c1-4-24-21-8-6-5-7-19(21)20-12-18(9-10-22(20)24)15-23-13-16(2)11-17(3)14-23/h5-10,12,16-17H,4,11,13-15H2,1-3H3/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.488 g/mol  logS: -4.74743  SlogP: 4.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102661  Sterimol/B1: 2.41541  Sterimol/B2: 3.66469  Sterimol/B3: 5.01263
  Sterimol/B4: 8.39151  Sterimol/L: 16.9183 
 
 Surface and Volume Properties
  Accessible surface: 612.781  Positive charged surface: 428.197  Negative charged surface: 173.427  Volume: 354.625
  Hydrophobic surface: 542.936  Hydrophilic surface: 69.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02790609
PUBCHEM-ZINC01229341