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ENAMINE-ZINC03317714

 MMsINC code: MMs01368088
Type: Neutral
Formula: C22H27N3OS
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3OS/c1-6-25-20(17-9-13-19(26-5)14-10-17)23-24-21(25)27-15-16-7-11-18(12-8-16)22(2,3)4/h7-14H,6,15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -8.35126  SlogP: 6.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283986  Sterimol/B1: 2.476  Sterimol/B2: 3.28692  Sterimol/B3: 4.19278
  Sterimol/B4: 6.75019  Sterimol/L: 22.3549 
 
 Surface and Volume Properties
  Accessible surface: 684.614  Positive charged surface: 448.686  Negative charged surface: 235.928  Volume: 388
  Hydrophobic surface: 536.857  Hydrophilic surface: 147.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.