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ASINEX-ZINC01771940

 MMsINC code: MMs00256727
Type: Tautomer
Formula: C16H23N3
SMILES:   n1c2c(cc(cc2)C)c(NCCCN(C)C)cc1C
InChI:   InChI=1/C16H23N3/c1-12-6-7-15-14(10-12)16(11-13(2)18-15)17-8-5-9-19(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.65685  SlogP: 3.21524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282234  Sterimol/B1: 1.969  Sterimol/B2: 2.85303  Sterimol/B3: 3.39027
  Sterimol/B4: 9.70955  Sterimol/L: 15.776 
 
 Surface and Volume Properties
  Accessible surface: 553.234  Positive charged surface: 419.102  Negative charged surface: 128.821  Volume: 281.375
  Hydrophobic surface: 521.802  Hydrophilic surface: 31.432
 
 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:


MMs00256726
ASINEX-ZINC01771940