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PUBCHEM-ZINC02934007

 MMsINC code: MMs02962225
Type: Neutral
Formula: C21H27N3OS
SMILES:   S=C(N(CCc1ccncc1)C1CCCCC1)Nc1cc(OC)ccc1
InChI:   InChI=1/C21H27N3OS/c1-25-20-9-5-6-18(16-20)23-21(26)24(19-7-3-2-4-8-19)15-12-17-10-13-22-14-11-17/h5-6,9-11,13-14,16,19H,2-4,7-8,12,15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -4.86853  SlogP: 4.66437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618026  Sterimol/B1: 3.111  Sterimol/B2: 4.36855  Sterimol/B3: 4.44981
  Sterimol/B4: 8.11232  Sterimol/L: 18.4702 
 
 Surface and Volume Properties
  Accessible surface: 644.498  Positive charged surface: 459.887  Negative charged surface: 184.611  Volume: 367.25
  Hydrophobic surface: 579.26  Hydrophilic surface: 65.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.