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FDA-ZINC01420561

 MMsINC code: MMs01725425
Type: Neutral
Formula: C22H31N2+
SMILES:   [NH+](CCCN(C1Cc2c(C1)cccc2)c1ccccc1)(CC)CC
InChI:   InChI=1/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.504 g/mol  logS: -4.05522  SlogP: 2.97514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958681  Sterimol/B1: 3.32674  Sterimol/B2: 4.73467  Sterimol/B3: 5.85361
  Sterimol/B4: 5.86777  Sterimol/L: 16.6807 
 
 Surface and Volume Properties
  Accessible surface: 631.777  Positive charged surface: 434.202  Negative charged surface: 197.575  Volume: 366.625
  Hydrophobic surface: 564.043  Hydrophilic surface: 67.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01725426
FDA-ZINC01420561