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ASINEX-ZINC01339969

 MMsINC code: MMs00239436
Type: Neutral
Formula: C25H27N3OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1ncc(n1C1CCCC1)-c1ccccc1
InChI:   InChI=1/C25H27N3OS/c29-24(27-16-8-12-19-11-4-7-15-22(19)27)18-30-25-26-17-23(20-9-2-1-3-10-20)28(25)21-13-5-6-14-21/h1-4,7,9-11,15,17,21H,5-6,8,12-14,16,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -7.13343  SlogP: 5.83217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201787  Sterimol/B1: 3.32205  Sterimol/B2: 3.45244  Sterimol/B3: 3.73506
  Sterimol/B4: 7.06288  Sterimol/L: 20.1166 
 
 Surface and Volume Properties
  Accessible surface: 679.965  Positive charged surface: 460.505  Negative charged surface: 219.46  Volume: 407.875
  Hydrophobic surface: 631.752  Hydrophilic surface: 48.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.