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PUBCHEM-ZINC05933396

 MMsINC code: MMs03451296
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.059 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: 0.166742  Sterimol/B1: 3.70371  Sterimol/B2: 3.73385  Sterimol/B3: 6.03767
  Sterimol/B4: 7.45299  Sterimol/L: 16.1891 
 
 Surface and Volume Properties
  Accessible surface: 676.456  Positive charged surface: 430.553  Negative charged surface: 245.902  Volume: 412.875
  Hydrophobic surface: 666.987  Hydrophilic surface: 9.4690000000001
 
 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


MMs03451297
PUBCHEM-ZINC05933396