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PUBCHEM-ZINC06635313

 MMsINC code: MMs03831753
Type: Neutral
Formula: C20H39N3OS
SMILES:   S=C(N(CC1OCCC1)C1CCN(CC1)C)NC(CCCCC)CC
InChI:   InChI=1/C20H39N3OS/c1-4-6-7-9-17(5-2)21-20(25)23(16-19-10-8-15-24-19)18-11-13-22(3)14-12-18/h17-19H,4-16H2,1-3H3,(H,21,25)/t17-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.618 g/mol  logS: -4.70083  SlogP: 3.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119611  Sterimol/B1: 2.74103  Sterimol/B2: 3.63774  Sterimol/B3: 5.67235
  Sterimol/B4: 8.45765  Sterimol/L: 17.464 
 
 Surface and Volume Properties
  Accessible surface: 650.886  Positive charged surface: 521.673  Negative charged surface: 129.213  Volume: 397.625
  Hydrophobic surface: 568.467  Hydrophilic surface: 82.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03831754
PUBCHEM-ZINC06635313