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ENAMINE-ZINC02340543

 MMsINC code: MMs01250107
Type: Neutral
Formula: C19H23N3OS
SMILES:   s1cccc1C(=O)NCc1nc2c(n1CCCCCC)cccc2
InChI:   InChI=1/C19H23N3OS/c1-2-3-4-7-12-22-16-10-6-5-9-15(16)21-18(22)14-20-19(23)17-11-8-13-24-17/h5-6,8-11,13H,2-4,7,12,14H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -5.32575  SlogP: 5.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137995  Sterimol/B1: 2.26407  Sterimol/B2: 3.73943  Sterimol/B3: 4.51932
  Sterimol/B4: 10.061  Sterimol/L: 15.2234 
 
 Surface and Volume Properties
  Accessible surface: 629.011  Positive charged surface: 372.689  Negative charged surface: 256.321  Volume: 344.25
  Hydrophobic surface: 534.013  Hydrophilic surface: 94.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.