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ASINEX-ZINC04901938

 MMsINC code: MMs00399255
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CNCCCc1ccccc1
InChI:   InChI=1/C18H21N3OS/c1-12-13(2)23-18-16(12)17(22)20-15(21-18)11-19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-11H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=54.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.4284  SlogP: 3.36071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307778  Sterimol/B1: 3.61767  Sterimol/B2: 3.62453  Sterimol/B3: 4.49953
  Sterimol/B4: 5.30371  Sterimol/L: 18.5187 
 
 Surface and Volume Properties
  Accessible surface: 615.004  Positive charged surface: 382.467  Negative charged surface: 232.536  Volume: 323.625
  Hydrophobic surface: 521.788  Hydrophilic surface: 93.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00399256
ASINEX-ZINC04901938