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ENAMINE-ZINC04500619

 MMsINC code: MMs01543095
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)N(CC(=O)Nc1ccccc1CC)C)c1nc2c(cccc2C)c(c1)C
InChI:   InChI=1/C24H27N3O2S/c1-5-18-10-6-7-12-20(18)25-21(28)14-27(4)23(29)15-30-22-13-17(3)19-11-8-9-16(2)24(19)26-22/h6-13H,5,14-15H2,1-4H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.67917  SlogP: 4.60321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674461  Sterimol/B1: 2.43342  Sterimol/B2: 5.10407  Sterimol/B3: 5.43961
  Sterimol/B4: 6.9315  Sterimol/L: 20.3315 
 
 Surface and Volume Properties
  Accessible surface: 727.515  Positive charged surface: 450.101  Negative charged surface: 272.389  Volume: 415.875
  Hydrophobic surface: 597.75  Hydrophilic surface: 129.765
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.