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ENAMINE-ZINC04915142

 MMsINC code: MMs01563874
Type: Neutral
Formula: C22H23N3OS
SMILES:   s1c(ccc1N1CCOCC1)\C=N\N(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3OS/c1-3-7-19(8-4-1)18-25(20-9-5-2-6-10-20)23-17-21-11-12-22(27-21)24-13-15-26-16-14-24/h1-12,17H,13-16,18H2/b23-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.18721  SlogP: 4.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700822  Sterimol/B1: 2.43992  Sterimol/B2: 2.56523  Sterimol/B3: 5.22624
  Sterimol/B4: 9.42394  Sterimol/L: 16.7567 
 
 Surface and Volume Properties
  Accessible surface: 666.176  Positive charged surface: 439.71  Negative charged surface: 226.467  Volume: 373
  Hydrophobic surface: 616.127  Hydrophilic surface: 50.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.