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ASINEX-ZINC01329762

 MMsINC code: MMs00236826
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4OS/c1-4-18-7-5-6-10-27(18)22(28)14-29-21-9-8-17(13-24-21)23-25-19-11-15(2)16(3)12-20(19)26-23/h8-9,11-13,18H,4-7,10,14H2,1-3H3,(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.86231  SlogP: 5.12494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991945  Sterimol/B1: 3.01284  Sterimol/B2: 3.27122  Sterimol/B3: 4.03458
  Sterimol/B4: 6.40716  Sterimol/L: 22.1413 
 
 Surface and Volume Properties
  Accessible surface: 719.184  Positive charged surface: 492.552  Negative charged surface: 226.632  Volume: 402.125
  Hydrophobic surface: 598.97  Hydrophilic surface: 120.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.