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ASINEX-ZINC04888590

 MMsINC code: MMs00395090
Type: Neutral
Formula: C20H33N3O2S
SMILES:   S=C(NCCOC)N1CCC(NC(=O)C23CC4CC(C2)CC(C3)C4)CC1
InChI:   InChI=1/C20H33N3O2S/c1-25-7-4-21-19(26)23-5-2-17(3-6-23)22-18(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H,21,26)(H,22,24)/t14-,15+,16-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.569 g/mol  logS: -5.21738  SlogP: 2.3043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564181  Sterimol/B1: 2.24972  Sterimol/B2: 3.26583  Sterimol/B3: 4.47976
  Sterimol/B4: 7.82655  Sterimol/L: 19.1571 
 
 Surface and Volume Properties
  Accessible surface: 663.382  Positive charged surface: 533.399  Negative charged surface: 129.983  Volume: 375.5
  Hydrophobic surface: 565.629  Hydrophilic surface: 97.753
 
 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.