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IBS-ZINC02130106

 MMsINC code: MMs01792559
Type: Ionized
Formula: C21H20N3O5-
SMILES:   O=C1N(C(C(=O)NC(C(C)C)C(=O)[O-])c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N3O5/c1-12(2)16(20(27)28)23-18(25)17(13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28)/p-1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.407 g/mol  logS: -4.75942  SlogP: 1.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176833  Sterimol/B1: 2.21173  Sterimol/B2: 4.41931  Sterimol/B3: 4.6839
  Sterimol/B4: 10.2142  Sterimol/L: 15.4556 
 
 Surface and Volume Properties
  Accessible surface: 632.909  Positive charged surface: 346.934  Negative charged surface: 285.974  Volume: 363.125
  Hydrophobic surface: 436.572  Hydrophilic surface: 196.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01792558
IBS-ZINC02130106