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PUBCHEM-ZINC00261969

 MMsINC code: MMs02647473
Type: Neutral
Formula: C19H26N4S
SMILES:   S=C(Nc1ccc(cc1)C)N(C(C)c1cccnc1)CCN(C)C
InChI:   InChI=1/C19H26N4S/c1-15-7-9-18(10-8-15)21-19(24)23(13-12-22(3)4)16(2)17-6-5-11-20-14-17/h5-11,14,16H,12-13H2,1-4H3,(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.511 g/mol  logS: -3.98456  SlogP: 3.80712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12216  Sterimol/B1: 3.96654  Sterimol/B2: 4.05619  Sterimol/B3: 4.86138
  Sterimol/B4: 7.3203  Sterimol/L: 16.1616 
 
 Surface and Volume Properties
  Accessible surface: 618.08  Positive charged surface: 426.988  Negative charged surface: 191.092  Volume: 353.375
  Hydrophobic surface: 537.61  Hydrophilic surface: 80.47
 
 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


MMs02647474
PUBCHEM-ZINC00261969