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ASINEX-ZINC01358299

 MMsINC code: MMs00245133
Type: Tautomer
Formula: C20H22N4S
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H22N4S/c1-14-8-10-16(11-9-14)21-20(25)24-12-4-5-15(13-24)19-22-17-6-2-3-7-18(17)23-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,25)(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -5.75753  SlogP: 4.44772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487307  Sterimol/B1: 2.55627  Sterimol/B2: 3.77293  Sterimol/B3: 3.9793
  Sterimol/B4: 7.32778  Sterimol/L: 19.5364 
 
 Surface and Volume Properties
  Accessible surface: 618.511  Positive charged surface: 376.599  Negative charged surface: 241.912  Volume: 342.875
  Hydrophobic surface: 524.381  Hydrophilic surface: 94.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00245132
ASINEX-ZINC01358299