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PUBCHEM-ZINC05878976

 MMsINC code: MMs03426021
Type: Neutral
Formula: C20H28N4OS
SMILES:   S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCCCN(C)C
InChI:   InChI=1/C20H28N4OS/c1-23(2)13-5-12-22-20(26)24(16-18-6-4-11-21-14-18)15-17-7-9-19(25-3)10-8-17/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -3.37962  SlogP: 3.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517817  Sterimol/B1: 2.87144  Sterimol/B2: 3.10589  Sterimol/B3: 4.8345
  Sterimol/B4: 10.7608  Sterimol/L: 17.1726 
 
 Surface and Volume Properties
  Accessible surface: 670.649  Positive charged surface: 508.163  Negative charged surface: 162.486  Volume: 381.25
  Hydrophobic surface: 579.568  Hydrophilic surface: 91.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03426022
PUBCHEM-ZINC05878976