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ENAMINE-ZINC03185331

 MMsINC code: MMs01299181
Type: Neutral
Formula: C30H32N4OS
SMILES:   s1c2c(nc1/C(=C\C=1CC\C(=C/c3ccc(N(CC)CC)cc3)\C=1N1CCOCC1)/C#
N)cccc2
InChI:   InChI=1/C30H32N4OS/c1-3-33(4-2)26-13-9-22(10-14-26)19-23-11-12-24(29(23)34-15-17-35-18-16-34)20-25(21-31)30-32-27-7-5-6-8-28(27)36-30/h5-10,13-14,19-20H,3-4,11-12,15-18H2,1-2H3/b23-19+,25-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.679 g/mol  logS: -6.3163  SlogP: 6.51318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13822  Sterimol/B1: 2.5573  Sterimol/B2: 6.38548  Sterimol/B3: 7.26697
  Sterimol/B4: 7.74154  Sterimol/L: 18.3971 
 
 Surface and Volume Properties
  Accessible surface: 792.288  Positive charged surface: 528.654  Negative charged surface: 263.634  Volume: 493.5
  Hydrophobic surface: 614.043  Hydrophilic surface: 178.245
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.