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AURORAFEINCHEMIE-ZINC02273697

 MMsINC code: MMs00452290
Type: Neutral
Formula: C24H30N4OS
SMILES:   S1Cc2c(CC1(C)C)c(C#N)c(nc2CCCC)NCCNC(=O)c1ccccc1
InChI:   InChI=1/C24H30N4OS/c1-4-5-11-21-20-16-30-24(2,3)14-18(20)19(15-25)22(28-21)26-12-13-27-23(29)17-9-7-6-8-10-17/h6-10H,4-5,11-14,16H2,1-3H3,(H,26,28)(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -5.87519  SlogP: 4.97202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337563  Sterimol/B1: 2.10594  Sterimol/B2: 2.5247  Sterimol/B3: 4.72253
  Sterimol/B4: 11.6981  Sterimol/L: 20.6746 
 
 Surface and Volume Properties
  Accessible surface: 759.001  Positive charged surface: 481.143  Negative charged surface: 277.858  Volume: 424.25
  Hydrophobic surface: 531.706  Hydrophilic surface: 227.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.