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PUBCHEM-ZINC06911535

 MMsINC code: MMs03901220
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)c1ccccc1)C
InChI:   InChI=1/C22H23N3O5/c1-13(20(26)24-19(22(28)29)14-7-5-4-6-8-14)23-21(27)18-12-15-11-16(30-3)9-10-17(15)25(18)2/h4-13,19H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.18174  SlogP: 2.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456045  Sterimol/B1: 2.25553  Sterimol/B2: 3.43032  Sterimol/B3: 6.23443
  Sterimol/B4: 6.3054  Sterimol/L: 21.4171 
 
 Surface and Volume Properties
  Accessible surface: 697.985  Positive charged surface: 434.563  Negative charged surface: 257.971  Volume: 383.625
  Hydrophobic surface: 522.864  Hydrophilic surface: 175.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03901221
PUBCHEM-ZINC06911535