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CHEMBRIDGE-ZINC01893348

 MMsINC code: MMs00699611
Type: Ionized
Formula: C16H20N3O3+
SMILES:   O1CCOC12CC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -4.07325  SlogP: 0.9248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856471  Sterimol/B1: 2.82299  Sterimol/B2: 3.22388  Sterimol/B3: 4.5398
  Sterimol/B4: 5.78255  Sterimol/L: 16.9179 
 
 Surface and Volume Properties
  Accessible surface: 551.825  Positive charged surface: 391.299  Negative charged surface: 160.526  Volume: 289.375
  Hydrophobic surface: 452.107  Hydrophilic surface: 99.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00699610
CHEMBRIDGE-ZINC01893348