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PUBCHEM-ZINC01999689

 MMsINC code: MMs02842027
Type: Neutral
Formula: C23H31NO
SMILES:   O(C(c1ccc(cc1)C1CCCCC1)c1ccccc1)CCN(C)C
InChI:   InChI=1/C23H31NO/c1-24(2)17-18-25-23(21-11-7-4-8-12-21)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h4,7-8,11-16,19,23H,3,5-6,9-10,17-18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -6.11485  SlogP: 5.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108997  Sterimol/B1: 2.84887  Sterimol/B2: 3.17383  Sterimol/B3: 5.36357
  Sterimol/B4: 10.475  Sterimol/L: 15.8058 
 
 Surface and Volume Properties
  Accessible surface: 660.083  Positive charged surface: 506.971  Negative charged surface: 153.112  Volume: 372.625
  Hydrophobic surface: 659.395  Hydrophilic surface: 0.68799999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02842028
PUBCHEM-ZINC01999689