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AURORAFEINCHEMIE-ZINC04752100

 MMsINC code: MMs00470761
Type: Neutral
Formula: C23H31NO
SMILES:   O(CCCC)c1ccc(cc1)CNCC1(CCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-2-3-17-25-22-13-11-20(12-14-22)18-24-19-23(15-7-8-16-23)21-9-5-4-6-10-21/h4-6,9-14,24H,2-3,7-8,15-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -5.38127  SlogP: 5.7335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565548  Sterimol/B1: 3.09834  Sterimol/B2: 4.55702  Sterimol/B3: 5.57826
  Sterimol/B4: 5.60547  Sterimol/L: 19.6521 
 
 Surface and Volume Properties
  Accessible surface: 668.263  Positive charged surface: 462.463  Negative charged surface: 205.8  Volume: 372.875
  Hydrophobic surface: 628.514  Hydrophilic surface: 39.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs00470762
AURORAFEINCHEMIE-ZINC04752100