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IBS-ZINC02135136

 MMsINC code: MMs01793770
Type: Neutral
Formula: C17H21N3O5
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)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -3.44166  SlogP: 1.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110831  Sterimol/B1: 2.26006  Sterimol/B2: 2.63058  Sterimol/B3: 5.2684
  Sterimol/B4: 8.45152  Sterimol/L: 17.5201 
 
 Surface and Volume Properties
  Accessible surface: 597.024  Positive charged surface: 370.958  Negative charged surface: 226.066  Volume: 318
  Hydrophobic surface: 355.716  Hydrophilic surface: 241.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01793771
IBS-ZINC02135136