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PUBCHEM-ZINC01999750

 MMsINC code: MMs02842099
Type: Neutral
Formula: C20H27NO
SMILES:   O(C(c1ccc(cc1)C(C)C)c1ccccc1)CCN(C)C
InChI:   InChI=1/C20H27NO/c1-16(2)17-10-12-19(13-11-17)20(22-15-14-21(3)4)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -4.67123  SlogP: 4.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155688  Sterimol/B1: 3.05427  Sterimol/B2: 3.99304  Sterimol/B3: 4.33477
  Sterimol/B4: 9.96555  Sterimol/L: 14.4224 
 
 Surface and Volume Properties
  Accessible surface: 611.042  Positive charged surface: 450.638  Negative charged surface: 160.405  Volume: 333.25
  Hydrophobic surface: 570.058  Hydrophilic surface: 40.984
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02842100
PUBCHEM-ZINC01999750