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PUBCHEM-ZINC00245274

 MMsINC code: MMs02645034
Type: Neutral
Formula: C17H22N4OS
SMILES:   S=C(Nc1ccccc1OC)NCC(N(C)C)c1cccnc1
InChI:   InChI=1/C17H22N4OS/c1-21(2)15(13-7-6-10-18-11-13)12-19-17(23)20-14-8-4-5-9-16(14)22-3/h4-11,15H,12H2,1-3H3,(H2,19,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -3.10286  SlogP: 2.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699749  Sterimol/B1: 2.51015  Sterimol/B2: 4.75247  Sterimol/B3: 4.99603
  Sterimol/B4: 5.68752  Sterimol/L: 16.8058 
 
 Surface and Volume Properties
  Accessible surface: 588.389  Positive charged surface: 437.985  Negative charged surface: 150.404  Volume: 324.125
  Hydrophobic surface: 485.008  Hydrophilic surface: 103.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02645035
PUBCHEM-ZINC00245274