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NIH-ZINC03958847

 MMsINC code: MMs02526311
Type: Neutral
Formula: C21H30N4OS
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C21H30N4OS/c1-16(22-21(26)17-7-9-18(10-8-17)23(2)3)20(19-6-5-15-27-19)25-13-11-24(4)12-14-25/h5-10,15-16,20H,11-14H2,1-4H3,(H,22,26)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -3.30482  SlogP: 3.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038806  Sterimol/B1: 1.99933  Sterimol/B2: 3.7531  Sterimol/B3: 5.07726
  Sterimol/B4: 6.95065  Sterimol/L: 19.7426 
 
 Surface and Volume Properties
  Accessible surface: 660.995  Positive charged surface: 494.714  Negative charged surface: 166.281  Volume: 389.375
  Hydrophobic surface: 610.856  Hydrophilic surface: 50.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02526312
NIH-ZINC03958847