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PUBCHEM-ZINC05833071

 MMsINC code: MMs03406534
Type: Neutral
Formula: C23H21N3O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)c1ncc2[nH]c3c(c2c1)cccc3)C(OCC)=O
InChI:   InChI=1/C23H21N3O4/c1-2-30-23(29)20(11-14-7-9-15(27)10-8-14)26-22(28)19-12-17-16-5-3-4-6-18(16)25-21(17)13-24-19/h3-10,12-13,20,25,27H,2,11H2,1H3,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.76517  SlogP: 3.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817996  Sterimol/B1: 2.50815  Sterimol/B2: 3.88897  Sterimol/B3: 4.6348
  Sterimol/B4: 11.7806  Sterimol/L: 18.3912 
 
 Surface and Volume Properties
  Accessible surface: 702.303  Positive charged surface: 428.443  Negative charged surface: 262.799  Volume: 379.875
  Hydrophobic surface: 532.593  Hydrophilic surface: 169.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.