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ENAMINE-ZINC06553206

 MMsINC code: MMs01672956
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1cccc1C(N(C)C)CNC(=O)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C23H22N4OS/c1-27(2)21(22-8-5-13-29-22)15-25-23(28)18-14-20(16-9-11-24-12-10-16)26-19-7-4-3-6-17(18)19/h3-14,21H,15H2,1-2H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -4.72905  SlogP: 4.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547651  Sterimol/B1: 3.35619  Sterimol/B2: 4.43688  Sterimol/B3: 4.80534
  Sterimol/B4: 9.05138  Sterimol/L: 17.1646 
 
 Surface and Volume Properties
  Accessible surface: 674.276  Positive charged surface: 431.69  Negative charged surface: 230.954  Volume: 386.25
  Hydrophobic surface: 610.428  Hydrophilic surface: 63.848
 
 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


MMs01672957
ENAMINE-ZINC06553206