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PUBCHEM-ZINC05509288

 MMsINC code: MMs03291258
Type: Neutral
Formula: C26H27NOS
SMILES:   S1c2c(ccc(OCCN(C)C)c2)C(c2ccccc2)=C(c2c1cccc2)CC
InChI:   InChI=1/C26H27NOS/c1-4-21-22-12-8-9-13-24(22)29-25-18-20(28-17-16-27(2)3)14-15-23(25)26(21)19-10-6-5-7-11-19/h5-15,18H,4,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -7.4033  SlogP: 6.27799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742293  Sterimol/B1: 2.77556  Sterimol/B2: 4.87411  Sterimol/B3: 6.66061
  Sterimol/B4: 7.59991  Sterimol/L: 17.1383 
 
 Surface and Volume Properties
  Accessible surface: 689.09  Positive charged surface: 463.96  Negative charged surface: 225.13  Volume: 407.625
  Hydrophobic surface: 636.867  Hydrophilic surface: 52.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03291259
PUBCHEM-ZINC05509288