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ASINEX-ZINC00920935

 MMsINC code: MMs00221010
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OCC)c1NCc1cccnc1
InChI:   InChI=1/C24H27N3O2S/c1-2-29-20-12-7-6-11-19(20)27-23(28)22-18-10-4-3-5-13-21(18)30-24(22)26-16-17-9-8-14-25-15-17/h6-9,11-12,14-15,26H,2-5,10,13,16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.60772  SlogP: 5.94144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180963  Sterimol/B1: 2.27433  Sterimol/B2: 2.98464  Sterimol/B3: 7.14671
  Sterimol/B4: 10.7181  Sterimol/L: 16.2174 
 
 Surface and Volume Properties
  Accessible surface: 723.941  Positive charged surface: 502.347  Negative charged surface: 221.593  Volume: 413.375
  Hydrophobic surface: 646.124  Hydrophilic surface: 77.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.