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PUBCHEM-ZINC05933393

 MMsINC code: MMs03451292
Type: Neutral
Formula: C27H29NO2
SMILES:   O1C(OCC1C1N(CCCC1)Cc1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29NO2/c1-4-12-22(13-5-1)20-28-19-11-10-18-25(28)26-21-29-27(30-26,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25-26H,10-11,18-21H2/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -6.03636  SlogP: 5.9357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175856  Sterimol/B1: 3.69856  Sterimol/B2: 4.36154  Sterimol/B3: 6.04811
  Sterimol/B4: 8.28718  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 665.348  Positive charged surface: 425.982  Negative charged surface: 239.366  Volume: 414.25
  Hydrophobic surface: 657.423  Hydrophilic surface: 7.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03451293
PUBCHEM-ZINC05933393