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ASINEX-ZINC04168557

 MMsINC code: MMs00313827
Type: Neutral
Formula: C25H27N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H27N3S/c1-16(2)18-10-13-21-20(15-18)23(22-7-6-14-29-22)27-28-24(26-21)17-8-11-19(12-9-17)25(3,4)5/h6-16H,1-5H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.578 g/mol  logS: -9.20859  SlogP: 6.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515475  Sterimol/B1: 2.43372  Sterimol/B2: 2.43479  Sterimol/B3: 5.01145
  Sterimol/B4: 9.92546  Sterimol/L: 18.3853 
 
 Surface and Volume Properties
  Accessible surface: 702.519  Positive charged surface: 417.707  Negative charged surface: 284.812  Volume: 408.375
  Hydrophobic surface: 564.08  Hydrophilic surface: 138.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.