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ENAMINE-ZINC06048065

 MMsINC code: MMs01650692
Type: Neutral
Formula: C17H26N4O2S
SMILES:   S1CC(=NN=C1NCCOC)c1cc(n(CC2OCCC2)c1C)C
InChI:   InChI=1/C17H26N4O2S/c1-12-9-15(13(2)21(12)10-14-5-4-7-23-14)16-11-24-17(20-19-16)18-6-8-22-3/h9,14H,4-8,10-11H2,1-3H3,(H,18,20)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.487 g/mol  logS: -3.16217  SlogP: 2.59324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323051  Sterimol/B1: 2.51364  Sterimol/B2: 2.98153  Sterimol/B3: 4.31064
  Sterimol/B4: 7.06929  Sterimol/L: 19.989 
 
 Surface and Volume Properties
  Accessible surface: 640.216  Positive charged surface: 485.21  Negative charged surface: 155.006  Volume: 345.375
  Hydrophobic surface: 525.643  Hydrophilic surface: 114.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.