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PUBCHEM-ZINC06380170

 MMsINC code: MMs03693838
Type: Neutral
Formula: C16H23N3O
SMILES:   OC(CN(CCC)CCC)c1nc2c(nc1)cccc2
InChI:   InChI=1/C16H23N3O/c1-3-9-19(10-4-2)12-16(20)15-11-17-13-7-5-6-8-14(13)18-15/h5-8,11,16,20H,3-4,9-10,12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -1.56387  SlogP: 2.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119731  Sterimol/B1: 2.49131  Sterimol/B2: 3.22188  Sterimol/B3: 5.25452
  Sterimol/B4: 8.53956  Sterimol/L: 15.3974 
 
 Surface and Volume Properties
  Accessible surface: 555.803  Positive charged surface: 394.189  Negative charged surface: 161.614  Volume: 288.5
  Hydrophobic surface: 442.2  Hydrophilic surface: 113.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03693839
PUBCHEM-ZINC06380170