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NCID-ZINC05845127

 MMsINC code: MMs02506506
Type: Neutral
Formula: C27H23N3O4
SMILES:   O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C\c1ccccc1O)Cc1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C27H23N3O4/c31-24-13-7-4-10-18(24)14-22(29-25(32)17-8-2-1-3-9-17)26-30-23(27(33)34-26)15-19-16-28-21-12-6-5-11-20(19)21/h1-14,16,23,26,28,30-31H,15H2,(H,29,32)/b22-14-/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.498 g/mol  logS: -5.83228  SlogP: 3.72817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108269  Sterimol/B1: 2.65582  Sterimol/B2: 3.11004  Sterimol/B3: 5.62695
  Sterimol/B4: 10.6888  Sterimol/L: 15.5291 
 
 Surface and Volume Properties
  Accessible surface: 717.731  Positive charged surface: 397.395  Negative charged surface: 315.77  Volume: 426.75
  Hydrophobic surface: 549.535  Hydrophilic surface: 168.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.