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FDA-ZINC01678302

 MMsINC code: MMs01725660
Type: Neutral
Formula: C21H28N+
SMILES:   [NH+](CC(CC1c2c(CCc3c1cccc3)cccc2)C)(C)C
InChI:   InChI=1/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.462 g/mol  logS: -4.70043  SlogP: 3.08774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259039  Sterimol/B1: 3.46189  Sterimol/B2: 3.69942  Sterimol/B3: 4.98066
  Sterimol/B4: 8.68598  Sterimol/L: 13.2459 
 
 Surface and Volume Properties
  Accessible surface: 561.597  Positive charged surface: 409.848  Negative charged surface: 151.749  Volume: 335.75
  Hydrophobic surface: 499.845  Hydrophilic surface: 61.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01725661
FDA-ZINC01678302