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COMGENEX-ZINC00742419

 MMsINC code: MMs01126796
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)C1CCCC1)C(C)C
InChI:   InChI=1/C23H30N2O2S/c1-18(2)25(23(27)20-11-6-7-12-20)17-22(26)24(16-21-13-8-14-28-21)15-19-9-4-3-5-10-19/h3-5,8-10,13-14,18,20H,6-7,11-12,15-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -5.05989  SlogP: 5.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20884  Sterimol/B1: 2.45891  Sterimol/B2: 4.17064  Sterimol/B3: 4.20788
  Sterimol/B4: 11.4806  Sterimol/L: 14.0541 
 
 Surface and Volume Properties
  Accessible surface: 643.873  Positive charged surface: 410.978  Negative charged surface: 232.894  Volume: 406.25
  Hydrophobic surface: 571.357  Hydrophilic surface: 72.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.