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IFLAB-ZINC04497213

 MMsINC code: MMs02055074
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(C)c1ccc(N2CC(NC(=O)C(=O)c3c4c([nH]c3)cccc4)CC2=O)cc1
InChI:   InChI=1/C21H19N3O4/c1-28-15-8-6-14(7-9-15)24-12-13(10-19(24)25)23-21(27)20(26)17-11-22-18-5-3-2-4-16(17)18/h2-9,11,13,22H,10,12H2,1H3,(H,23,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.12384  SlogP: 2.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391153  Sterimol/B1: 3.25343  Sterimol/B2: 3.59925  Sterimol/B3: 4.56065
  Sterimol/B4: 7.16182  Sterimol/L: 20.4089 
 
 Surface and Volume Properties
  Accessible surface: 643.152  Positive charged surface: 389.333  Negative charged surface: 247.845  Volume: 348.5
  Hydrophobic surface: 482.954  Hydrophilic surface: 160.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.