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CHEMDIV-ZINC00217582

 MMsINC code: MMs00842264
Type: Neutral
Formula: C20H21NO3
SMILES:   O1CCCOC12c1c(N(Cc3cc(ccc3C)C)C2=O)cccc1
InChI:   InChI=1/C20H21NO3/c1-14-8-9-15(2)16(12-14)13-21-18-7-4-3-6-17(18)20(19(21)22)23-10-5-11-24-20/h3-4,6-9,12H,5,10-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.01097  SlogP: 4.01784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131645  Sterimol/B1: 3.16584  Sterimol/B2: 4.71752  Sterimol/B3: 5.84906
  Sterimol/B4: 5.98854  Sterimol/L: 14.1254 
 
 Surface and Volume Properties
  Accessible surface: 546.493  Positive charged surface: 356.888  Negative charged surface: 189.606  Volume: 316
  Hydrophobic surface: 512.197  Hydrophilic surface: 34.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.