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PUBCHEM-ZINC06117309

 MMsINC code: MMs03546309
Type: Neutral
Formula: C20H23NO
SMILES:   O(C1c2c(CCc3c1cccc3)cccc2)C1CCCNC1
InChI:   InChI=1/C20H23NO/c1-3-9-18-15(6-1)11-12-16-7-2-4-10-19(16)20(18)22-17-8-5-13-21-14-17/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -4.4341  SlogP: 3.73864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32692  Sterimol/B1: 3.63655  Sterimol/B2: 4.12575  Sterimol/B3: 4.63766
  Sterimol/B4: 6.546  Sterimol/L: 12.5387 
 
 Surface and Volume Properties
  Accessible surface: 508.079  Positive charged surface: 357.205  Negative charged surface: 150.874  Volume: 304.25
  Hydrophobic surface: 474.509  Hydrophilic surface: 33.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03546310
PUBCHEM-ZINC06117309