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PUBCHEM-ZINC00702035

 MMsINC code: MMs02730974
Type: Neutral
Formula: C21H26N2O2S
SMILES:   S1c2c(cc(OC)cc2)C(N2CCN(CC2)CCO)Cc2c1cccc2
InChI:   InChI=1/C21H26N2O2S/c1-25-17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24/h2-7,15,19,24H,8-14H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -4.18003  SlogP: 3.14897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128415  Sterimol/B1: 2.28568  Sterimol/B2: 3.08888  Sterimol/B3: 4.95464
  Sterimol/B4: 11.8665  Sterimol/L: 15.2541 
 
 Surface and Volume Properties
  Accessible surface: 624.369  Positive charged surface: 456.475  Negative charged surface: 167.894  Volume: 362.375
  Hydrophobic surface: 533.731  Hydrophilic surface: 90.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02730975
PUBCHEM-ZINC00702035