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COMGENEX-ZINC02444359

 MMsINC code: MMs01128855
Type: Neutral
Formula: C23H27N3OS
SMILES:   S(Cc1cc(ccc1)C)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3OS/c1-17-7-6-8-18(15-17)16-28-23-25-24-22(19-11-13-21(27-2)14-12-19)26(23)20-9-4-3-5-10-20/h6-8,11-15,20H,3-5,9-10,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -7.94953  SlogP: 6.42152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700899  Sterimol/B1: 2.33299  Sterimol/B2: 4.61974  Sterimol/B3: 6.05818
  Sterimol/B4: 6.57477  Sterimol/L: 20.0678 
 
 Surface and Volume Properties
  Accessible surface: 691.958  Positive charged surface: 456.002  Negative charged surface: 235.957  Volume: 393
  Hydrophobic surface: 625.363  Hydrophilic surface: 66.595
 
 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.