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CHEMBRIDGE-ZINC01116424

 MMsINC code: MMs00663386
Type: Neutral
Formula: C22H22N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1
InChI:   InChI=1/C22H22N2O3/c1-26-16-10-8-15(9-11-16)21-13-19(18-6-2-3-7-20(18)24-21)22(25)23-14-17-5-4-12-27-17/h2-3,6-11,13,17H,4-5,12,14H2,1H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.26013  SlogP: 3.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279099  Sterimol/B1: 2.27039  Sterimol/B2: 2.88779  Sterimol/B3: 3.75784
  Sterimol/B4: 12.9342  Sterimol/L: 15.8849 
 
 Surface and Volume Properties
  Accessible surface: 659.276  Positive charged surface: 440.694  Negative charged surface: 206.93  Volume: 353.875
  Hydrophobic surface: 584.688  Hydrophilic surface: 74.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.