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PUBCHEM-ZINC03632657

 MMsINC code: MMs03028241
Type: Neutral
Formula: C27H39NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(Cc1ccc(OC)cc1)C1CCCCC1
InChI:   InChI=1/C27H39NO2/c1-4-28(5-2)19-20-30-26-17-13-24(14-18-26)27(23-9-7-6-8-10-23)21-22-11-15-25(29-3)16-12-22/h11-18,23,27H,4-10,19-21H2,1-3H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -7.51853  SlogP: 6.32237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733563  Sterimol/B1: 2.40875  Sterimol/B2: 4.42026  Sterimol/B3: 5.95592
  Sterimol/B4: 9.63973  Sterimol/L: 18.1792 
 
 Surface and Volume Properties
  Accessible surface: 760.017  Positive charged surface: 582.691  Negative charged surface: 177.325  Volume: 446
  Hydrophobic surface: 701.264  Hydrophilic surface: 58.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03028242
PUBCHEM-ZINC03632657