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COMGENEX-ZINC04379648

 MMsINC code: MMs01135215
Type: Neutral
Formula: C25H36N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)C(CCCC)CC
InChI:   InChI=1/C25H36N2O2S/c1-5-7-14-22(6-2)25(29)27(20(3)4)19-24(28)26(18-23-15-11-16-30-23)17-21-12-9-8-10-13-21/h8-13,15-16,20,22H,5-7,14,17-19H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.641 g/mol  logS: -6.19237  SlogP: 6.2631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135137  Sterimol/B1: 2.66326  Sterimol/B2: 4.40343  Sterimol/B3: 6.70733
  Sterimol/B4: 9.59795  Sterimol/L: 16.9494 
 
 Surface and Volume Properties
  Accessible surface: 732.71  Positive charged surface: 464.669  Negative charged surface: 268.041  Volume: 448.25
  Hydrophobic surface: 621.92  Hydrophilic surface: 110.79
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.