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CHEMBRIDGE-ZINC04114990

 MMsINC code: MMs00761856
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1ncccc1
InChI:   InChI=1/C23H22N4O4/c1-31-17-8-6-16(7-9-17)21(28)19-20(18-5-2-3-10-25-18)27(23(30)22(19)29)13-4-12-26-14-11-24-15-26/h2-3,5-11,14-15,20,28H,4,12-13H2,1H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.3021  SlogP: 3.1606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0932489  Sterimol/B1: 2.8255  Sterimol/B2: 4.77647  Sterimol/B3: 5.72263
  Sterimol/B4: 5.86882  Sterimol/L: 19.3628 
 
 Surface and Volume Properties
  Accessible surface: 670.817  Positive charged surface: 471.511  Negative charged surface: 199.306  Volume: 392.875
  Hydrophobic surface: 536.12  Hydrophilic surface: 134.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00761853
CHEMBRIDGE-ZINC04114990