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IBS-ZINC02129051

 MMsINC code: MMs01792201
Type: Ionized
Formula: C22H20N3O5-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H21N3O5/c26-19-15-9-4-5-10-16(15)23-22(30)25(19)18(13-14-7-2-1-3-8-14)20(27)24-12-6-11-17(24)21(28)29/h1-5,7-10,17-18H,6,11-13H2,(H,23,30)(H,28,29)/p-1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.418 g/mol  logS: -4.53653  SlogP: 1.02647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182891  Sterimol/B1: 2.15454  Sterimol/B2: 3.55686  Sterimol/B3: 5.041
  Sterimol/B4: 9.72848  Sterimol/L: 14.8789 
 
 Surface and Volume Properties
  Accessible surface: 634.065  Positive charged surface: 350.844  Negative charged surface: 283.221  Volume: 373.75
  Hydrophobic surface: 478.46  Hydrophilic surface: 155.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01792200
IBS-ZINC02129051