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PUBCHEM-ZINC06027199

 MMsINC code: MMs03502129
Type: Neutral
Formula: C21H28N4O3S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)N(Cc1cccnc1)CCN1CCOCC1
InChI:   InChI=1/C21H28N4O3S/c1-26-19-12-18(13-20(14-19)27-2)23-21(29)25(16-17-4-3-5-22-15-17)7-6-24-8-10-28-11-9-24/h3-5,12-15H,6-11,16H2,1-2H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.57567  SlogP: 2.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125986  Sterimol/B1: 2.54268  Sterimol/B2: 3.23126  Sterimol/B3: 6.78032
  Sterimol/B4: 9.56473  Sterimol/L: 17.2658 
 
 Surface and Volume Properties
  Accessible surface: 698.303  Positive charged surface: 551.674  Negative charged surface: 146.628  Volume: 402.5
  Hydrophobic surface: 600.524  Hydrophilic surface: 97.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03502130
PUBCHEM-ZINC06027199