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PUBCHEM-ZINC03609680

 MMsINC code: MMs03021515
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC(C(O)(c1ccccc1)c1ccccc1)CN(CC)CC)C
InChI:   InChI=1/C21H29NO2/c1-4-22(5-2)16-20(17-24-3)21(23,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20,23H,4-5,16-17H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -3.69508  SlogP: 3.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275615  Sterimol/B1: 2.54805  Sterimol/B2: 4.95708  Sterimol/B3: 6.26319
  Sterimol/B4: 7.9212  Sterimol/L: 13.3616 
 
 Surface and Volume Properties
  Accessible surface: 590.204  Positive charged surface: 415.133  Negative charged surface: 175.071  Volume: 351.25
  Hydrophobic surface: 525.267  Hydrophilic surface: 64.937
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03021516
PUBCHEM-ZINC03609680