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IBS-ZINC06659766

 MMsINC code: MMs01960100
Type: Ionized
Formula: C20H20N3O4-
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(C(CC)C)C(=O)[O-])ccc1)cccc2
InChI:   InChI=1/C20H21N3O4/c1-3-12(2)17(19(24)25)23-20(26)21-14-8-6-7-13(11-14)18-22-15-9-4-5-10-16(15)27-18/h4-12,17H,3H2,1-2H3,(H,24,25)(H2,21,23,26)/p-1/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.397 g/mol  logS: -6.24612  SlogP: 2.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538157  Sterimol/B1: 2.3116  Sterimol/B2: 2.43921  Sterimol/B3: 5.65426
  Sterimol/B4: 9.60211  Sterimol/L: 17.4653 
 
 Surface and Volume Properties
  Accessible surface: 648.511  Positive charged surface: 367.287  Negative charged surface: 281.225  Volume: 349.5
  Hydrophobic surface: 450.217  Hydrophilic surface: 198.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01960099
IBS-ZINC06659766