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COMGENEX-ZINC04518192

 MMsINC code: MMs01144486
Type: Neutral
Formula: C23H33N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)CCC(C)C)C
InChI:   InChI=1/C23H33N3O2S/c1-5-6-7-8-19-9-11-20(12-10-19)22(28)26(14-13-17(2)3)16-21(27)25-23-24-15-18(4)29-23/h9-12,15,17H,5-8,13-14,16H2,1-4H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -7.30043  SlogP: 5.31119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507995  Sterimol/B1: 3.26134  Sterimol/B2: 3.92013  Sterimol/B3: 4.2839
  Sterimol/B4: 10.6575  Sterimol/L: 20.1455 
 
 Surface and Volume Properties
  Accessible surface: 775.905  Positive charged surface: 527.123  Negative charged surface: 248.782  Volume: 427
  Hydrophobic surface: 630.36  Hydrophilic surface: 145.545
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.