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ASINEX-ZINC01342975

 MMsINC code: MMs00240702
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2nc3c(cc2c(N)c1C(=O)N1CCC(CC1)C)c(ccc3C)C
InChI:   InChI=1/C20H23N3OS/c1-11-6-8-23(9-7-11)20(24)18-16(21)15-10-14-12(2)4-5-13(3)17(14)22-19(15)25-18/h4-5,10-11H,6-9,21H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -6.05605  SlogP: 4.52064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621204  Sterimol/B1: 2.27313  Sterimol/B2: 2.99056  Sterimol/B3: 4.67966
  Sterimol/B4: 7.66928  Sterimol/L: 17.2022 
 
 Surface and Volume Properties
  Accessible surface: 604.46  Positive charged surface: 392.261  Negative charged surface: 201.076  Volume: 340.625
  Hydrophobic surface: 489.36  Hydrophilic surface: 115.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.