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ENAMINE-ZINC06941137

 MMsINC code: MMs01715046
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2ncnc(NCC(N3CCCC3)c3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C19H22N4OS/c1-24-15-6-4-14(5-7-15)17(23-9-2-3-10-23)12-20-18-16-8-11-25-19(16)22-13-21-18/h4-8,11,13,17H,2-3,9-10,12H2,1H3,(H,20,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.92894  SlogP: 4.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159633  Sterimol/B1: 2.56409  Sterimol/B2: 3.38408  Sterimol/B3: 4.7934
  Sterimol/B4: 11.1674  Sterimol/L: 15.0016 
 
 Surface and Volume Properties
  Accessible surface: 615.843  Positive charged surface: 421.418  Negative charged surface: 188.856  Volume: 343.375
  Hydrophobic surface: 524.428  Hydrophilic surface: 91.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01715047
ENAMINE-ZINC06941137