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PUBCHEM-ZINC05966231

 MMsINC code: MMs03466042
Type: Neutral
Formula: C21H21NO
SMILES:   O1C2C1c1c(cccc1)C(c1c2cccc1)=C1CCN(CC1)C
InChI:   InChI=1/C21H21NO/c1-22-12-10-14(11-13-22)19-15-6-2-4-8-17(15)20-21(23-20)18-9-5-3-7-16(18)19/h2-9,20-21H,10-13H2,1H3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.405 g/mol  logS: -3.84935  SlogP: 4.34839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186431  Sterimol/B1: 2.99562  Sterimol/B2: 4.40227  Sterimol/B3: 6.20908
  Sterimol/B4: 6.63628  Sterimol/L: 12.2233 
 
 Surface and Volume Properties
  Accessible surface: 523.943  Positive charged surface: 365.452  Negative charged surface: 158.491  Volume: 303.875
  Hydrophobic surface: 498.972  Hydrophilic surface: 24.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03466043
PUBCHEM-ZINC05966231