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COMGENEX-ZINC04512329

 MMsINC code: MMs01143702
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)C1CCC1)C(CC)C
InChI:   InChI=1/C23H30N2O2S/c1-3-18(2)25(23(27)20-11-7-12-20)17-22(26)24(16-21-13-8-14-28-21)15-19-9-5-4-6-10-19/h4-6,8-10,13-14,18,20H,3,7,11-12,15-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -4.74644  SlogP: 5.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173615  Sterimol/B1: 3.07019  Sterimol/B2: 5.42351  Sterimol/B3: 6.68752
  Sterimol/B4: 7.61313  Sterimol/L: 14.4037 
 
 Surface and Volume Properties
  Accessible surface: 642.797  Positive charged surface: 310.581  Negative charged surface: 211.015  Volume: 406.375
  Hydrophobic surface: 571.825  Hydrophilic surface: 70.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.