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ENAMINE-ZINC04501214

 MMsINC code: MMs01543681
Type: Neutral
Formula: C17H22N4OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C17H22N4OS/c1-13-6-5-9-20(10-13)16(22)11-23-17-19-18-12-21(17)15-8-4-3-7-14(15)2/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -4.50736  SlogP: 2.92632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649943  Sterimol/B1: 2.29149  Sterimol/B2: 3.69573  Sterimol/B3: 5.74031
  Sterimol/B4: 6.07216  Sterimol/L: 16.6066 
 
 Surface and Volume Properties
  Accessible surface: 590.232  Positive charged surface: 383.397  Negative charged surface: 206.835  Volume: 323
  Hydrophobic surface: 475.591  Hydrophilic surface: 114.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.