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ASINEX-ZINC04967884

 MMsINC code: MMs00416760
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCCc1ccccc1)cccc2
InChI:   InChI=1/C21H23N3OS/c25-20(22-13-12-16-7-2-1-3-8-16)17-9-6-14-24(15-17)21-23-18-10-4-5-11-19(18)26-21/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=92.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -4.90994  SlogP: 3.87157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321201  Sterimol/B1: 2.95565  Sterimol/B2: 3.7265  Sterimol/B3: 4.39215
  Sterimol/B4: 7.60058  Sterimol/L: 19.8606 
 
 Surface and Volume Properties
  Accessible surface: 659.05  Positive charged surface: 410.963  Negative charged surface: 248.087  Volume: 356.5
  Hydrophobic surface: 586.977  Hydrophilic surface: 72.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.