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ENAMINE-ZINC03222510

 MMsINC code: MMs01314256
Type: Neutral
Formula: C28H25N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C\C(=O)Nc1ccc(cc1)C(=O)C)-c1cccc
c1
InChI:   InChI=1/C28H25N3O4/c1-19(32)20-9-13-23(14-10-20)29-27(33)16-12-22-18-31(24-7-5-4-6-8-24)30-28(22)21-11-15-25(34-2)26(17-21)35-3/h4-18H,1-3H3,(H,29,33)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.525 g/mol  logS: -6.82281  SlogP: 5.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273699  Sterimol/B1: 3.39897  Sterimol/B2: 3.97093  Sterimol/B3: 8.01725
  Sterimol/B4: 9.03745  Sterimol/L: 20.5672 
 
 Surface and Volume Properties
  Accessible surface: 802.036  Positive charged surface: 484.274  Negative charged surface: 317.763  Volume: 450.5
  Hydrophobic surface: 669.659  Hydrophilic surface: 132.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.