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ASINEX-ZINC05002469

 MMsINC code: MMs00431829
Type: Neutral
Formula: C19H21N3S
SMILES:   S=C(N\N=C(/C)\c1c2CCc3ccc(CCc(c1)cc2)cc3)N
InChI:   InChI=1/C19H21N3S/c1-13(21-22-19(20)23)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-12H,6-8,10H2,1H3,(H3,20,22,23)/b21-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=273.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.21422  SlogP: 3.12748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26924  Sterimol/B1: 2.27876  Sterimol/B2: 2.56859  Sterimol/B3: 6.72818
  Sterimol/B4: 6.76195  Sterimol/L: 13.7619 
 
 Surface and Volume Properties
  Accessible surface: 507.801  Positive charged surface: 292.472  Negative charged surface: 215.33  Volume: 309.375
  Hydrophobic surface: 357.131  Hydrophilic surface: 150.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.