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CHEMBRIDGE-ZINC01893348

 MMsINC code: MMs00699610
Type: Neutral
Formula: C16H19N3O3
SMILES:   O1CCOC12CCN(CC2)Cc1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H19N3O3/c1-2-4-13(5-3-1)15-18-17-14(22-15)12-19-8-6-16(7-9-19)20-10-11-21-16/h1-5H,6-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -4.09764  SlogP: 2.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715988  Sterimol/B1: 2.48664  Sterimol/B2: 3.31977  Sterimol/B3: 4.63008
  Sterimol/B4: 4.93769  Sterimol/L: 17.3043 
 
 Surface and Volume Properties
  Accessible surface: 552.212  Positive charged surface: 385.275  Negative charged surface: 166.937  Volume: 286.75
  Hydrophobic surface: 466.885  Hydrophilic surface: 85.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00699611
CHEMBRIDGE-ZINC01893348