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ASINEX-ZINC00877744

 MMsINC code: MMs00204502
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2c(ncnc2N2CCCCC2)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H22N4OS/c1-19(2)9-14-12(10-24-19)8-13-15-16(25-18(13)22-14)17(21-11-20-15)23-6-4-3-5-7-23/h8,11H,3-7,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=114.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.21024  SlogP: 4.34747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309969  Sterimol/B1: 2.76216  Sterimol/B2: 2.94441  Sterimol/B3: 3.89512
  Sterimol/B4: 7.04842  Sterimol/L: 17.9587 
 
 Surface and Volume Properties
  Accessible surface: 583.699  Positive charged surface: 424.945  Negative charged surface: 153.346  Volume: 333.875
  Hydrophobic surface: 433.674  Hydrophilic surface: 150.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.