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ALFAAESAR-ZINC00142609

 MMsINC code: MMs00019825
Type: Neutral
Formula: C19H23N3+2
SMILES:   [NH+]1(CC(C[NH+](C1)Cc1ccccc1)C#N)Cc1ccccc1
InChI:   InChI=1/C19H21N3/c20-11-19-14-21(12-17-7-3-1-4-8-17)16-22(15-19)13-18-9-5-2-6-10-18/h1-10,19H,12-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -2.86153  SlogP: 0.800284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127902  Sterimol/B1: 3.62265  Sterimol/B2: 4.19565  Sterimol/B3: 4.33847
  Sterimol/B4: 6.60503  Sterimol/L: 15.951 
 
 Surface and Volume Properties
  Accessible surface: 571.737  Positive charged surface: 363.487  Negative charged surface: 208.25  Volume: 316.875
  Hydrophobic surface: 465.538  Hydrophilic surface: 106.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00019826
ALFAAESAR-ZINC00142609