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ASINEX-ZINC04858937

MMsINC code: MMs00386292

Type: Neutral
Formula: C21H24N4OS
SMILES:   S=C(Nc1ccccc1OC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H24N4OS/c1-14-9-10-16-18(12-14)23-20(22-16)15-6-5-11-25(13-15)21(27)24-17-7-3-4-8-19(17)26-2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.3888 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: 0.0405722  Sterimol/B1: 3.90724  Sterimol/B2: 4.3557  Sterimol/B3: 4.97648
  Sterimol/B4: 5.27706  Sterimol/L: 20.0233 
 
 Surface and Volume Properties
  Accessible surface: 669.318  Positive charged surface: 426.798  Negative charged surface: 242.52  Volume: 368.375
  Hydrophobic surface: 547.715  Hydrophilic surface: 121.603
 
 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.