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ASINEX-ZINC04848609

 MMsINC code: MMs00378996
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cccc1C(=O)NCCNc1nc2cc(C)c(cc2cc1C)C
InChI:   InChI=1/C19H21N3OS/c1-12-9-15-10-14(3)18(22-16(15)11-13(12)2)20-6-7-21-19(23)17-5-4-8-24-17/h4-5,8-11H,6-7H2,1-3H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=68.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -4.93659  SlogP: 4.06346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760602  Sterimol/B1: 2.51237  Sterimol/B2: 2.52026  Sterimol/B3: 4.13592
  Sterimol/B4: 7.23886  Sterimol/L: 19.5558 
 
 Surface and Volume Properties
  Accessible surface: 629.782  Positive charged surface: 364.73  Negative charged surface: 259.742  Volume: 330.875
  Hydrophobic surface: 551.408  Hydrophilic surface: 78.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.