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PUBCHEM-ZINC06762618

 MMsINC code: MMs03856013
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)NCc1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C19H26N4O2S/c1-13(2)21-18(24)16-12-26-17(22-16)11-23(14(3)4)19(25)20-10-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,20,25)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -3.34348  SlogP: 3.9343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100174  Sterimol/B1: 2.28751  Sterimol/B2: 3.19036  Sterimol/B3: 4.61023
  Sterimol/B4: 8.92093  Sterimol/L: 16.7479 
 
 Surface and Volume Properties
  Accessible surface: 673.609  Positive charged surface: 422.876  Negative charged surface: 250.732  Volume: 367
  Hydrophobic surface: 517.161  Hydrophilic surface: 156.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.