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PUBCHEM-ZINC04655753

 MMsINC code: MMs03147839
Type: Neutral
Formula: C25H37NO2
SMILES:   O(C(c1c(cccc1C)C)c1c(cccc1C)C)CCOCCN(CC)CC
InChI:   InChI=1/C25H37NO2/c1-7-26(8-2)15-16-27-17-18-28-25(23-19(3)11-9-12-20(23)4)24-21(5)13-10-14-22(24)6/h9-14,25H,7-8,15-18H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.576 g/mol  logS: -5.85961  SlogP: 5.48018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165994  Sterimol/B1: 4.12895  Sterimol/B2: 4.77632  Sterimol/B3: 4.96798
  Sterimol/B4: 6.87437  Sterimol/L: 16.2262 
 
 Surface and Volume Properties
  Accessible surface: 663.349  Positive charged surface: 477.635  Negative charged surface: 185.713  Volume: 417
  Hydrophobic surface: 622.318  Hydrophilic surface: 41.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03147840
PUBCHEM-ZINC04655753