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COMGENEX-ZINC06676524

 MMsINC code: MMs01178898
Type: Neutral
Formula: C18H24N3O3+
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(Cc1[nH]c[nH+]c1C)CC(C)C
InChI:   InChI=1/C18H23N3O3/c1-12(2)8-21(9-15-13(3)19-10-20-15)18(22)7-14-4-5-16-17(6-14)24-11-23-16/h4-6,10,12H,7-9,11H2,1-3H3,(H,19,20)/p+1

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Potential Energy
Epot(MMFF94)=40.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -2.98638  SlogP: 2.35959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794144  Sterimol/B1: 3.43692  Sterimol/B2: 3.51073  Sterimol/B3: 4.60679
  Sterimol/B4: 8.02098  Sterimol/L: 16.4064 
 
 Surface and Volume Properties
  Accessible surface: 599.888  Positive charged surface: 448.453  Negative charged surface: 151.435  Volume: 327.75
  Hydrophobic surface: 424.692  Hydrophilic surface: 175.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01178899
COMGENEX-ZINC06676524