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CHEMBRIDGE-ZINC04114486

 MMsINC code: MMs00761835
Type: Neutral
Formula: C22H18N4O4
SMILES:   O=C1NC(=O)C2N3N(C4C(C3c3ccccc3)C(=O)NC4=O)C(C12)c1ccccc1
InChI:   InChI=1/C22H18N4O4/c27-19-13-15(11-7-3-1-4-8-11)25-18-14(20(28)24-22(18)30)16(12-9-5-2-6-10-12)26(25)17(13)21(29)23-19/h1-10,13-18H,(H,23,27,29)(H,24,28,30)/t13-,14-,15-,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -3.78824  SlogP: 0.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250938  Sterimol/B1: 2.7748  Sterimol/B2: 3.31949  Sterimol/B3: 5.32839
  Sterimol/B4: 8.7534  Sterimol/L: 13.2517 
 
 Surface and Volume Properties
  Accessible surface: 559.122  Positive charged surface: 302.711  Negative charged surface: 256.411  Volume: 342
  Hydrophobic surface: 337.362  Hydrophilic surface: 221.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.