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CHEMDIV-ZINC02092864

 MMsINC code: MMs00870618
Type: Neutral
Formula: C25H20N2O3
SMILES:   Oc1ccc(N2C(=O)C(CC2=O)c2c3c(n(c2)Cc2ccccc2)cccc3)cc1
InChI:   InChI=1/C25H20N2O3/c28-19-12-10-18(11-13-19)27-24(29)14-21(25(27)30)22-16-26(15-17-6-2-1-3-7-17)23-9-5-4-8-20(22)23/h1-13,16,21,28H,14-15H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -5.19284  SlogP: 4.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873089  Sterimol/B1: 2.71068  Sterimol/B2: 3.60627  Sterimol/B3: 4.96707
  Sterimol/B4: 9.59003  Sterimol/L: 17.6989 
 
 Surface and Volume Properties
  Accessible surface: 663.988  Positive charged surface: 354.189  Negative charged surface: 304.517  Volume: 379
  Hydrophobic surface: 529.245  Hydrophilic surface: 134.743
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.