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ASINEX-ZINC01902962

 MMsINC code: MMs00259688
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(NCCCNCc1ccccc1)c1ccncc1
InChI:   InChI=1/C16H19N3O/c20-16(15-7-11-17-12-8-15)19-10-4-9-18-13-14-5-2-1-3-6-14/h1-3,5-8,11-12,18H,4,9-10,13H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.00948  SlogP: 2.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034031  Sterimol/B1: 3.40878  Sterimol/B2: 3.61623  Sterimol/B3: 3.63322
  Sterimol/B4: 5.14141  Sterimol/L: 19.2002 
 
 Surface and Volume Properties
  Accessible surface: 561.393  Positive charged surface: 389.358  Negative charged surface: 172.035  Volume: 278.375
  Hydrophobic surface: 480.972  Hydrophilic surface: 80.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00259689
ASINEX-ZINC01902962