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ASINEX-ZINC04858941

 MMsINC code: MMs00386296
Type: Neutral
Formula: C21H24N4OS
SMILES:   S=C(Nc1ccc(OC)cc1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H24N4OS/c1-14-5-10-18-19(12-14)24-20(23-18)15-4-3-11-25(13-15)21(27)22-16-6-8-17(26-2)9-7-16/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,22,27)(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.80791  SlogP: 4.45632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454289  Sterimol/B1: 4.37649  Sterimol/B2: 4.51741  Sterimol/B3: 5.19422
  Sterimol/B4: 5.21481  Sterimol/L: 19.449 
 
 Surface and Volume Properties
  Accessible surface: 671.559  Positive charged surface: 427.818  Negative charged surface: 243.741  Volume: 369.875
  Hydrophobic surface: 542.157  Hydrophilic surface: 129.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.