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COMGENEX-ZINC00251562

 MMsINC code: MMs01120931
Type: Neutral
Formula: C21H27NO2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CNC1CCCCC1
InChI:   InChI=1/C21H27NO2/c1-23-20-13-12-18(15-22-19-10-6-3-7-11-19)14-21(20)24-16-17-8-4-2-5-9-17/h2,4-5,8-9,12-14,19,22H,3,6-7,10-11,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.46518  SlogP: 5.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546806  Sterimol/B1: 2.00586  Sterimol/B2: 2.87434  Sterimol/B3: 4.45635
  Sterimol/B4: 9.34364  Sterimol/L: 18.1899 
 
 Surface and Volume Properties
  Accessible surface: 651.554  Positive charged surface: 466.53  Negative charged surface: 185.024  Volume: 344.625
  Hydrophobic surface: 616.553  Hydrophilic surface: 35.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01120932
COMGENEX-ZINC00251562