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NCID-ZINC01557163

 MMsINC code: MMs02220404
Type: Neutral
Formula: C22H22N4O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.68885  SlogP: 2.33104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128246  Sterimol/B1: 2.54184  Sterimol/B2: 5.26868  Sterimol/B3: 6.19025
  Sterimol/B4: 6.87568  Sterimol/L: 16.7357 
 
 Surface and Volume Properties
  Accessible surface: 648.375  Positive charged surface: 371.216  Negative charged surface: 270.755  Volume: 371.125
  Hydrophobic surface: 411.98  Hydrophilic surface: 236.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.