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PUBCHEM-ZINC05605322

 MMsINC code: MMs03322545
Type: Neutral
Formula: C28H38N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CN1CCN2C(CCC2)C1C1CCCCC1
InChI:   InChI=1/C28H38N2O2/c1-31-26-15-14-23(19-27(26)32-21-22-9-4-2-5-10-22)20-30-18-17-29-16-8-13-25(29)28(30)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,19,24-25,28H,3,6-8,11-13,16-18,20-21H2,1H3/t25-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=310.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -5.89847  SlogP: 6.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207702  Sterimol/B1: 1.969  Sterimol/B2: 5.37341  Sterimol/B3: 5.75221
  Sterimol/B4: 9.74731  Sterimol/L: 17.3965 
 
 Surface and Volume Properties
  Accessible surface: 754.137  Positive charged surface: 569.756  Negative charged surface: 184.381  Volume: 451.625
  Hydrophobic surface: 734.591  Hydrophilic surface: 19.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03322546
PUBCHEM-ZINC05605322