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ASINEX-ZINC04910986

 MMsINC code: MMs00403705
Type: Tautomer
Formula: C19H23N3
SMILES:   n1c2c(n(C(C)C)c1CN(Cc1ccccc1)C)cccc2
InChI:   InChI=1/C19H23N3/c1-15(2)22-18-12-8-7-11-17(18)20-19(22)14-21(3)13-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -3.82418  SlogP: 4.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115238  Sterimol/B1: 2.56358  Sterimol/B2: 3.20023  Sterimol/B3: 4.3262
  Sterimol/B4: 7.79485  Sterimol/L: 15.4285 
 
 Surface and Volume Properties
  Accessible surface: 551.569  Positive charged surface: 346.38  Negative charged surface: 205.189  Volume: 312
  Hydrophobic surface: 476.218  Hydrophilic surface: 75.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00403704
ASINEX-ZINC04910986