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CHEMDIV-ZINC06797314

 MMsINC code: MMs01025827
Type: Neutral
Formula: C22H20N4O4
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)CN1c2ncccc2-n2c(ccc2)C1=O)C
InChI:   InChI=1/C22H20N4O4/c1-14(15-6-7-18-19(12-15)30-11-10-29-18)24-20(27)13-26-21-16(4-2-8-23-21)25-9-3-5-17(25)22(26)28/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -3.48779  SlogP: 2.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503071  Sterimol/B1: 2.10245  Sterimol/B2: 2.47532  Sterimol/B3: 5.02767
  Sterimol/B4: 8.64361  Sterimol/L: 19.6556 
 
 Surface and Volume Properties
  Accessible surface: 668.416  Positive charged surface: 426.527  Negative charged surface: 241.888  Volume: 370.125
  Hydrophobic surface: 524.935  Hydrophilic surface: 143.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.