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AURORAFEINCHEMIE-ZINC04072763

 MMsINC code: MMs00466186
Type: Neutral
Formula: C24H27NO
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H27NO/c1-20(19-26-23-15-9-4-10-16-23)25-18-17-24(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,20,24-25H,17-19H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.486 g/mol  logS: -5.20301  SlogP: 5.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098501  Sterimol/B1: 3.32247  Sterimol/B2: 3.924  Sterimol/B3: 4.3712
  Sterimol/B4: 8.17212  Sterimol/L: 17.5094 
 
 Surface and Volume Properties
  Accessible surface: 673.143  Positive charged surface: 417.999  Negative charged surface: 255.144  Volume: 374.375
  Hydrophobic surface: 640.758  Hydrophilic surface: 32.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00466187
AURORAFEINCHEMIE-ZINC04072763