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ENAMINE-ZINC03242137

 MMsINC code: MMs01325451
Type: Neutral
Formula: C24H24N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1N1CCCCC1)C)-c1ccccc1
InChI:   InChI=1/C24H24N4OS/c1-17-19-16-22(30-24(19)28(26-17)18-10-4-2-5-11-18)23(29)25-20-12-6-7-13-21(20)27-14-8-3-9-15-27/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -6.92158  SlogP: 5.63802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569271  Sterimol/B1: 2.25412  Sterimol/B2: 3.19916  Sterimol/B3: 4.52174
  Sterimol/B4: 9.83555  Sterimol/L: 17.0612 
 
 Surface and Volume Properties
  Accessible surface: 695.46  Positive charged surface: 411.935  Negative charged surface: 277.848  Volume: 400.125
  Hydrophobic surface: 643.718  Hydrophilic surface: 51.742
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.