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PUBCHEM-ZINC02934075

 MMsINC code: MMs02962263
Type: Neutral
Formula: C20H28N4S
SMILES:   S=C(Nc1c(cccc1C)C)N(C(C)c1cccnc1)CCN(C)C
InChI:   InChI=1/C20H28N4S/c1-15-8-6-9-16(2)19(15)22-20(25)24(13-12-23(4)5)17(3)18-10-7-11-21-14-18/h6-11,14,17H,12-13H2,1-5H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.538 g/mol  logS: -3.83158  SlogP: 4.11554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264674  Sterimol/B1: 2.55062  Sterimol/B2: 4.53106  Sterimol/B3: 5.92219
  Sterimol/B4: 8.32448  Sterimol/L: 12.8829 
 
 Surface and Volume Properties
  Accessible surface: 596.703  Positive charged surface: 418.861  Negative charged surface: 177.842  Volume: 367.25
  Hydrophobic surface: 531.75  Hydrophilic surface: 64.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02962264
PUBCHEM-ZINC02934075