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NCID-ZINC01668388

 MMsINC code: MMs02304481
Type: Neutral
Formula: C25H31NOS
SMILES:   s1cccc1C(Cc1ccc(cc1)C)c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C25H31NOS/c1-4-26(5-2)16-17-27-23-14-12-22(13-15-23)24(25-7-6-18-28-25)19-21-10-8-20(3)9-11-21/h6-15,18,24H,4-5,16-17,19H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.595 g/mol  logS: -5.77502  SlogP: 6.15169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465047  Sterimol/B1: 2.94449  Sterimol/B2: 4.02793  Sterimol/B3: 4.5383
  Sterimol/B4: 6.33362  Sterimol/L: 20.213 
 
 Surface and Volume Properties
  Accessible surface: 725.526  Positive charged surface: 471.24  Negative charged surface: 254.285  Volume: 417.875
  Hydrophobic surface: 679.385  Hydrophilic surface: 46.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02304482
NCID-ZINC01668388