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IBS-ZINC02135136

 MMsINC code: MMs01793771
Type: Ionized
Formula: C17H20N3O5-
SMILES:   O=C1N(C(CC(C)C)C(=O)NCCC(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C17H21N3O5/c1-10(2)9-13(15(23)18-8-7-14(21)22)20-16(24)11-5-3-4-6-12(11)19-17(20)25/h3-6,10,13H,7-9H2,1-2H3,(H,18,23)(H,19,25)(H,21,22)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -3.70211  SlogP: 0.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144359  Sterimol/B1: 2.371  Sterimol/B2: 3.39796  Sterimol/B3: 4.6406
  Sterimol/B4: 9.13513  Sterimol/L: 16.7168 
 
 Surface and Volume Properties
  Accessible surface: 590.579  Positive charged surface: 342.078  Negative charged surface: 248.501  Volume: 320.5
  Hydrophobic surface: 349.386  Hydrophilic surface: 241.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01793770
IBS-ZINC02135136