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ASINEX-ZINC00269683

 MMsINC code: MMs00104186
Type: Neutral
Formula: C17H21N3OS
SMILES:   s1c(cnc1NC(=O)C)CN1CCC(CC1)c1ccccc1
InChI:   InChI=1/C17H21N3OS/c1-13(21)19-17-18-11-16(22-17)12-20-9-7-15(8-10-20)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=46.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.34638  SlogP: 3.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06088  Sterimol/B1: 2.71688  Sterimol/B2: 3.33208  Sterimol/B3: 3.73885
  Sterimol/B4: 6.51654  Sterimol/L: 18.033 
 
 Surface and Volume Properties
  Accessible surface: 572.628  Positive charged surface: 380.086  Negative charged surface: 192.543  Volume: 308.125
  Hydrophobic surface: 490.203  Hydrophilic surface: 82.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00104187
ASINEX-ZINC00269683