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PUBCHEM-ZINC05138159

 MMsINC code: MMs03210150
Type: Neutral
Formula: C21H28N2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(C)(C)C
InChI:   InChI=1/C21H28N2S/c1-21(2,3)16-11-12-20-18(15-16)23(14-8-13-22(4)5)17-9-6-7-10-19(17)24-20/h6-7,9-12,15H,8,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.535 g/mol  logS: -5.85944  SlogP: 5.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926716  Sterimol/B1: 3.41244  Sterimol/B2: 3.80196  Sterimol/B3: 5.16017
  Sterimol/B4: 8.42075  Sterimol/L: 14.4421 
 
 Surface and Volume Properties
  Accessible surface: 591.919  Positive charged surface: 407.007  Negative charged surface: 184.912  Volume: 358.25
  Hydrophobic surface: 497.406  Hydrophilic surface: 94.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03210151
PUBCHEM-ZINC05138159