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ASINEX-ZINC01771931

 MMsINC code: MMs00256721
Type: Tautomer
Formula: C15H21N3
SMILES:   n1c2c(cccc2)c(NCCCN(C)C)cc1C
InChI:   InChI=1/C15H21N3/c1-12-11-15(16-9-6-10-18(2)3)13-7-4-5-8-14(13)17-12/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.354 g/mol  logS: -2.18293  SlogP: 2.90682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274715  Sterimol/B1: 1.97748  Sterimol/B2: 3.0207  Sterimol/B3: 3.19092
  Sterimol/B4: 8.91293  Sterimol/L: 15.7559 
 
 Surface and Volume Properties
  Accessible surface: 521.678  Positive charged surface: 391.508  Negative charged surface: 124.578  Volume: 266
  Hydrophobic surface: 490.046  Hydrophilic surface: 31.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00256720
ASINEX-ZINC01771931