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ENAMINE-ZINC06657935

 MMsINC code: MMs01695145
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2CCC(Cc2cc1C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)CCOC)C
InChI:   InChI=1/C22H25N3O3S/c1-14-7-8-18-15(11-14)12-19(29-18)22(27)25(9-10-28-2)13-20-23-17-6-4-3-5-16(17)21(26)24-20/h3-6,12,14H,7-11,13H2,1-2H3,(H,23,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.57927  SlogP: 3.43504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176468  Sterimol/B1: 3.87108  Sterimol/B2: 5.15857  Sterimol/B3: 5.4871
  Sterimol/B4: 9.14215  Sterimol/L: 15.3323 
 
 Surface and Volume Properties
  Accessible surface: 676.347  Positive charged surface: 487.38  Negative charged surface: 188.967  Volume: 388.375
  Hydrophobic surface: 560.428  Hydrophilic surface: 115.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.