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CHEMSTAR-ZINC04091882

 MMsINC code: MMs01102182
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\NC(OC)=O)c1ccccc1C(CC)C
InChI:   InChI=1/C23H27N3O3/c1-4-17(2)19-9-6-8-12-22(19)29-14-13-26-16-18(15-24-25-23(27)28-3)20-10-5-7-11-21(20)26/h5-12,15-17H,4,13-14H2,1-3H3,(H,25,27)/b24-15+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.58183  SlogP: 5.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762672  Sterimol/B1: 2.30147  Sterimol/B2: 3.59611  Sterimol/B3: 5.80405
  Sterimol/B4: 6.68567  Sterimol/L: 20.2944 
 
 Surface and Volume Properties
  Accessible surface: 735.051  Positive charged surface: 490.519  Negative charged surface: 238.959  Volume: 397.5
  Hydrophobic surface: 578.388  Hydrophilic surface: 156.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.