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ASINEX-ZINC04967240

 MMsINC code: MMs00416076
Type: Neutral
Formula: C19H28N4OS
SMILES:   S=C(NCCCOC)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C19H28N4OS/c1-13-10-16-17(11-14(13)2)22-18(21-16)15-6-4-8-23(12-15)19(25)20-7-5-9-24-3/h10-11,15H,4-9,12H2,1-3H3,(H,20,25)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.526 g/mol  logS: -4.752  SlogP: 3.27014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372782  Sterimol/B1: 2.54861  Sterimol/B2: 2.74336  Sterimol/B3: 5.26128
  Sterimol/B4: 6.77977  Sterimol/L: 22.3459 
 
 Surface and Volume Properties
  Accessible surface: 676.987  Positive charged surface: 487.165  Negative charged surface: 189.822  Volume: 362.375
  Hydrophobic surface: 564.45  Hydrophilic surface: 112.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.