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ASINEX-ZINC04892936

 MMsINC code: MMs00396614
Type: Neutral
Formula: C17H21N3OS
SMILES:   s1ccc(C)c1\C=N/N1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C17H21N3OS/c1-14-7-12-22-17(14)13-18-20-10-8-19(9-11-20)15-5-3-4-6-16(15)21-2/h3-7,12-13H,8-11H2,1-2H3/b18-13-

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Potential Energy
Epot(MMFF94)=202.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.14674  SlogP: 3.22122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561705  Sterimol/B1: 3.03298  Sterimol/B2: 4.03026  Sterimol/B3: 4.26146
  Sterimol/B4: 5.64176  Sterimol/L: 16.4185 
 
 Surface and Volume Properties
  Accessible surface: 556.017  Positive charged surface: 397.749  Negative charged surface: 158.269  Volume: 308.25
  Hydrophobic surface: 507.991  Hydrophilic surface: 48.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.