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ENAMINE-ZINC03421329

 MMsINC code: MMs01432110
Type: Neutral
Formula: C24H24N2O5
SMILES:   O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C24H24N2O5/c1-15-7-5-8-16(2)25(15)21(27)14-31-24(30)17-9-6-10-18(13-17)26-22(28)19-11-3-4-12-20(19)23(26)29/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.61547  SlogP: 3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169932  Sterimol/B1: 3.32178  Sterimol/B2: 3.44136  Sterimol/B3: 3.73858
  Sterimol/B4: 7.0187  Sterimol/L: 21.3299 
 
 Surface and Volume Properties
  Accessible surface: 687.203  Positive charged surface: 419.984  Negative charged surface: 267.218  Volume: 391.25
  Hydrophobic surface: 526.597  Hydrophilic surface: 160.606
 
 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: no related molecules available.