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COMGENEX-ZINC06774685

 MMsINC code: MMs01206756
Type: Neutral
Formula: C23H30N4OS
SMILES:   s1cccc1-c1nc(N(CC(C)C)CCC(=O)NCC(C)C)c2c(n1)cccc2
InChI:   InChI=1/C23H30N4OS/c1-16(2)14-24-21(28)11-12-27(15-17(3)4)23-18-8-5-6-9-19(18)25-22(26-23)20-10-7-13-29-20/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -6.19729  SlogP: 4.983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167864  Sterimol/B1: 4.58226  Sterimol/B2: 6.03305  Sterimol/B3: 6.11135
  Sterimol/B4: 6.97708  Sterimol/L: 18.981 
 
 Surface and Volume Properties
  Accessible surface: 727.339  Positive charged surface: 450.672  Negative charged surface: 275.257  Volume: 415.5
  Hydrophobic surface: 587.563  Hydrophilic surface: 139.776
 
 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.