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PUBCHEM-ZINC05759209

 MMsINC code: MMs03373196
Type: Neutral
Formula: C23H31NO2
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCc1ccc(O)cc1)CCC(C)C
InChI:   InChI=1/C23H31NO2/c1-18(2)10-12-23(20-4-3-5-22(26)16-20)13-15-24(17-23)14-11-19-6-8-21(25)9-7-19/h3-9,16,18,25-26H,10-15,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.91109  SlogP: 4.72017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819292  Sterimol/B1: 2.35775  Sterimol/B2: 3.54521  Sterimol/B3: 4.43049
  Sterimol/B4: 9.5523  Sterimol/L: 17.5638 
 
 Surface and Volume Properties
  Accessible surface: 668.661  Positive charged surface: 456.445  Negative charged surface: 212.216  Volume: 374.25
  Hydrophobic surface: 520.422  Hydrophilic surface: 148.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03373197
PUBCHEM-ZINC05759209