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FDA-ZINC00002227

 MMsINC code: MMs01724945
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH+]1(CCCC1)C\C=C(/c1ccc(cc1)C)\c1ncccc1
InChI:   InChI=1/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/p+1/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.43633  SlogP: 2.31771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115492  Sterimol/B1: 3.06115  Sterimol/B2: 3.26425  Sterimol/B3: 4.40676
  Sterimol/B4: 7.44562  Sterimol/L: 15.4272 
 
 Surface and Volume Properties
  Accessible surface: 551.621  Positive charged surface: 399.336  Negative charged surface: 152.285  Volume: 305.5
  Hydrophobic surface: 525.715  Hydrophilic surface: 25.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01724946
FDA-ZINC00002227