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PUBCHEM-ZINC05314697

 MMsINC code: MMs03237805
Type: Neutral
Formula: C16H23N3O2
SMILES:   O(CC(O)CNC(C)C)c1ncc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H23N3O2/c1-11(2)18-9-13(20)10-21-16-15(7-17)14-6-4-3-5-12(14)8-19-16/h8,11,13,18,20H,3-6,9-10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -2.62092  SlogP: 1.56972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323867  Sterimol/B1: 2.46691  Sterimol/B2: 4.38035  Sterimol/B3: 4.64741
  Sterimol/B4: 5.127  Sterimol/L: 18.1123 
 
 Surface and Volume Properties
  Accessible surface: 578.575  Positive charged surface: 427.62  Negative charged surface: 150.956  Volume: 295.75
  Hydrophobic surface: 398.966  Hydrophilic surface: 179.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03237806
PUBCHEM-ZINC05314697