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PUBCHEM-ZINC03688898

 MMsINC code: MMs03042802
Type: Neutral
Formula: C24H26N2OS
SMILES:   s1c(ccc1C)-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCCN
InChI:   InChI=1/C24H26N2OS/c1-17-10-13-23(28-17)24-20(9-5-6-14-25)21-15-19(11-12-22(21)26-24)27-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,15,26H,5-6,9,14,16,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.551 g/mol  logS: -5.95411  SlogP: 6.33159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375694  Sterimol/B1: 3.4175  Sterimol/B2: 3.88937  Sterimol/B3: 4.52907
  Sterimol/B4: 8.19215  Sterimol/L: 20.2448 
 
 Surface and Volume Properties
  Accessible surface: 714.136  Positive charged surface: 452.707  Negative charged surface: 257.242  Volume: 397.25
  Hydrophobic surface: 619.245  Hydrophilic surface: 94.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042803
PUBCHEM-ZINC03688898