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PUBCHEM-ZINC05139314

 MMsINC code: MMs03211302
Type: Neutral
Formula: C22H30N2S
SMILES:   S1c2c(N(c3c1cccc3)CCN(CC)CC)cc(cc2)C(C)(C)C
InChI:   InChI=1/C22H30N2S/c1-6-23(7-2)14-15-24-18-10-8-9-11-20(18)25-21-13-12-17(16-19(21)24)22(3,4)5/h8-13,16H,6-7,14-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.562 g/mol  logS: -6.31209  SlogP: 5.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108711  Sterimol/B1: 2.14634  Sterimol/B2: 2.32228  Sterimol/B3: 5.31372
  Sterimol/B4: 11.2076  Sterimol/L: 14.0689 
 
 Surface and Volume Properties
  Accessible surface: 604.713  Positive charged surface: 387.049  Negative charged surface: 217.664  Volume: 375.5
  Hydrophobic surface: 468.923  Hydrophilic surface: 135.79
 
 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


MMs03211303
PUBCHEM-ZINC05139314