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AURORAFEINCHEMIE-ZINC04072724

 MMsINC code: MMs00466141
Type: Neutral
Formula: C25H29NO2
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C25H29NO2/c1-20(19-28-24-15-13-23(27-2)14-16-24)26-18-17-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,20,25-26H,17-19H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -5.25339  SlogP: 5.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739808  Sterimol/B1: 2.91008  Sterimol/B2: 3.90934  Sterimol/B3: 4.24179
  Sterimol/B4: 8.7181  Sterimol/L: 19.3142 
 
 Surface and Volume Properties
  Accessible surface: 721.034  Positive charged surface: 472.426  Negative charged surface: 248.608  Volume: 398.375
  Hydrophobic surface: 676.073  Hydrophilic surface: 44.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00466142
AURORAFEINCHEMIE-ZINC04072724