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ENAMINE-ZINC03303918

 MMsINC code: MMs01360023
Type: Neutral
Formula: C25H24N4O2S
SMILES:   s1cc(c2c1ncnc2OCC(=O)Nc1ccc(N2CCCCC2)cc1)-c1ccccc1
InChI:   InChI=1/C25H24N4O2S/c30-22(28-19-9-11-20(12-10-19)29-13-5-2-6-14-29)15-31-24-23-21(18-7-3-1-4-8-18)16-32-25(23)27-17-26-24/h1,3-4,7-12,16-17H,2,5-6,13-15H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.559 g/mol  logS: -8.01868  SlogP: 5.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025201  Sterimol/B1: 2.84858  Sterimol/B2: 2.95658  Sterimol/B3: 3.83668
  Sterimol/B4: 8.55975  Sterimol/L: 20.4412 
 
 Surface and Volume Properties
  Accessible surface: 705.021  Positive charged surface: 466.656  Negative charged surface: 234.019  Volume: 419.375
  Hydrophobic surface: 592.518  Hydrophilic surface: 112.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.