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ENAMINE-ZINC03284414

MMsINC code: MMs01349767

Type: Neutral
Formula: C23H22N4OS
SMILES:   s1c2nc(nc(N3CCN(CC3)c3ccc(O)cc3)c2cc1-c1ccccc1)C
InChI:   InChI=1/C23H22N4OS/c1-16-24-22(20-15-21(29-23(20)25-16)17-5-3-2-4-6-17)27-13-11-26(12-14-27)18-7-9-19(28)10-8-18/h2-10,15,28H,11-14H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=206.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.68745  SlogP: 4.69892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362395  Sterimol/B1: 1.97458  Sterimol/B2: 3.19333  Sterimol/B3: 3.5503
  Sterimol/B4: 12.1199  Sterimol/L: 18.4101 
 
 Surface and Volume Properties
  Accessible surface: 667.512  Positive charged surface: 402.409  Negative charged surface: 261.191  Volume: 380.125
  Hydrophobic surface: 555.818  Hydrophilic surface: 111.694
 
 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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.