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ASINEX-ZINC04393236

 MMsINC code: MMs00332511
Type: Neutral
Formula: C17H21N3O3
SMILES:   o1c(nnc1CN1CC(CCC1)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C17H21N3O3/c1-2-22-17(21)14-9-6-10-20(11-14)12-15-18-19-16(23-15)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -4.09942  SlogP: 2.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038541  Sterimol/B1: 2.612  Sterimol/B2: 3.31362  Sterimol/B3: 4.07715
  Sterimol/B4: 4.97453  Sterimol/L: 20.1064 
 
 Surface and Volume Properties
  Accessible surface: 595.956  Positive charged surface: 400.367  Negative charged surface: 195.59  Volume: 308.5
  Hydrophobic surface: 469.861  Hydrophilic surface: 126.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00332512
ASINEX-ZINC04393236