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FDA-ZINC00000607

 MMsINC code: MMs01724798
Type: Neutral
Formula: C16H21N2+
SMILES:   [NH+](CCC(c1ccccc1)c1ncccc1)(C)C
InChI:   InChI=1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.358 g/mol  logS: -2.03242  SlogP: 1.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205257  Sterimol/B1: 2.26718  Sterimol/B2: 4.0378  Sterimol/B3: 5.09271
  Sterimol/B4: 7.38978  Sterimol/L: 13.0075 
 
 Surface and Volume Properties
  Accessible surface: 513.421  Positive charged surface: 384.129  Negative charged surface: 129.292  Volume: 270
  Hydrophobic surface: 446.267  Hydrophilic surface: 67.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01724799
FDA-ZINC00000607