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PUBCHEM-ZINC04927666

 MMsINC code: MMs03184714
Type: Neutral
Formula: C21H33N3O3S
SMILES:   S1CC(N(C1)C(=O)c1ccc(OC)cc1)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H33N3O3S/c1-5-23(6-2)13-7-8-16(3)22-20(25)19-14-28-15-24(19)21(26)17-9-11-18(27-4)12-10-17/h9-12,16,19H,5-8,13-15H2,1-4H3,(H,22,25)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.579 g/mol  logS: -3.77725  SlogP: 2.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772001  Sterimol/B1: 2.51183  Sterimol/B2: 3.80146  Sterimol/B3: 6.74178
  Sterimol/B4: 7.08748  Sterimol/L: 20.5143 
 
 Surface and Volume Properties
  Accessible surface: 736.213  Positive charged surface: 519.96  Negative charged surface: 216.253  Volume: 406.75
  Hydrophobic surface: 561.934  Hydrophilic surface: 174.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03184715
PUBCHEM-ZINC04927666