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ALFAAESAR-ZINC00142609

 MMsINC code: MMs00019826
Type: Tautomer
Formula: C19H21N3
SMILES:   N#CC1CN(CN(C1)Cc1ccccc1)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -2.91031  SlogP: 3.63448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102982  Sterimol/B1: 2.15381  Sterimol/B2: 3.65197  Sterimol/B3: 5.08254
  Sterimol/B4: 6.41436  Sterimol/L: 16.2127 
 
 Surface and Volume Properties
  Accessible surface: 562.029  Positive charged surface: 344.721  Negative charged surface: 217.309  Volume: 308
  Hydrophobic surface: 471.244  Hydrophilic surface: 90.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00019825
ALFAAESAR-ZINC00142609