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PUBCHEM-ZINC04796026

 MMsINC code: MMs03172469
Type: Neutral
Formula: C21H33N3O3S
SMILES:   S1CC(N(C(=O)c2cc(OC)ccc2)C1C(C)C)C(=O)NCCCCCCN
InChI:   InChI=1/C21H33N3O3S/c1-15(2)21-24(20(26)16-9-8-10-17(13-16)27-3)18(14-28-21)19(25)23-12-7-5-4-6-11-22/h8-10,13,15,18,21H,4-7,11-12,14,22H2,1-3H3,(H,23,25)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.579 g/mol  logS: -3.89861  SlogP: 2.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687113  Sterimol/B1: 2.40535  Sterimol/B2: 4.35689  Sterimol/B3: 6.52879
  Sterimol/B4: 10.4837  Sterimol/L: 18.1605 
 
 Surface and Volume Properties
  Accessible surface: 711.69  Positive charged surface: 539.116  Negative charged surface: 172.574  Volume: 404.625
  Hydrophobic surface: 534.295  Hydrophilic surface: 177.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03172470
PUBCHEM-ZINC04796026