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MMsINC code: MMs00565962

Type: Tautomer
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C1N(CCc2nc[nH]c2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,23H,6-7H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5712 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.73895	SlogP: 2.04087	Reactive groups: 1

Topological Properties
Globularity: 0.139764	Sterimol/B1: 2.6541	Sterimol/B2: 5.11064	Sterimol/B3: 5.23914
Sterimol/B4: 7.73693	Sterimol/L: 14.2855

Surface and Volume Properties
Accessible surface: 566.183	Positive charged surface: 392.866	Negative charged surface: 173.318	Volume: 315.375
Hydrophobic surface: 373.872	Hydrophilic surface: 192.311

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00565961
CHEMBLOCK-ZINC04626059