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IBS-ZINC05218444

 MMsINC code: MMs01932324
Type: Neutral
Formula: C16H19N3O2
SMILES:   o1c2c(nc(nc2NCCCOCC)C)c2c1cccc2
InChI:   InChI=1/C16H19N3O2/c1-3-20-10-6-9-17-16-15-14(18-11(2)19-16)12-7-4-5-8-13(12)21-15/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -4.32018  SlogP: 3.52292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111577  Sterimol/B1: 2.37554  Sterimol/B2: 2.51199  Sterimol/B3: 3.84397
  Sterimol/B4: 7.33907  Sterimol/L: 19.1203 
 
 Surface and Volume Properties
  Accessible surface: 582.336  Positive charged surface: 420.098  Negative charged surface: 156.825  Volume: 284.75
  Hydrophobic surface: 481.377  Hydrophilic surface: 100.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.