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PUBCHEM-ZINC04238139

 MMsINC code: MMs03105831
Type: Neutral
Formula: C13H21N3S
SMILES:   s1ccnc1CN1CC2(CCC1)CCNCC2
InChI:   InChI=1/C13H21N3S/c1-2-13(3-5-14-6-4-13)11-16(8-1)10-12-15-7-9-17-12/h7,9,14H,1-6,8,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.398 g/mol  logS: -0.78037  SlogP: 2.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164857  Sterimol/B1: 2.99339  Sterimol/B2: 3.31045  Sterimol/B3: 4.71604
  Sterimol/B4: 4.92877  Sterimol/L: 14.19 
 
 Surface and Volume Properties
  Accessible surface: 461.41  Positive charged surface: 353.213  Negative charged surface: 108.197  Volume: 249.5
  Hydrophobic surface: 412.92  Hydrophilic surface: 48.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03105832
PUBCHEM-ZINC04238139