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NCID-ZINC01649220

 MMsINC code: MMs02289281
Type: Neutral
Formula: C20H27NO3
SMILES:   O(C)c1cc2C34N(CCC3=CCC(OC)C4)CCCc2cc1OC
InChI:   InChI=1/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -2.66407  SlogP: 3.59767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256817  Sterimol/B1: 3.20421  Sterimol/B2: 5.51649  Sterimol/B3: 6.10503
  Sterimol/B4: 6.58899  Sterimol/L: 14.7454 
 
 Surface and Volume Properties
  Accessible surface: 553.962  Positive charged surface: 475.717  Negative charged surface: 78.2454  Volume: 332
  Hydrophobic surface: 519.382  Hydrophilic surface: 34.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02289282
NCID-ZINC01649220