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ENAMINE-ZINC02460361

 MMsINC code: MMs01251284
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C20H23N3OS/c1-3-23(4-2)12-11-21-20(24)16-14-18(19-10-7-13-25-19)22-17-9-6-5-8-15(16)17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.68959  SlogP: 4.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033386  Sterimol/B1: 2.2566  Sterimol/B2: 5.06005  Sterimol/B3: 5.42275
  Sterimol/B4: 8.51284  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 649.418  Positive charged surface: 384.411  Negative charged surface: 259.818  Volume: 349.75
  Hydrophobic surface: 546.476  Hydrophilic surface: 102.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01251285
ENAMINE-ZINC02460361