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MMsINC code: MMs01947537

Type: Tautomer
Formula: C₁₉H₂₃N₃O₅

SMILES:

OC=1N(CCCOC)C(=O)NC(=O)C=1C(=O)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H23N3O5/c1-21(2)14-8-5-13(6-9-14)7-10-15(23)16-17(24)20-19(26)22(18(16)25)11-4-12-27-3/h5-10,25H,4,11-12H2,1-3H3,(H,20,24,26)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5142 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.15683	SlogP: 1.6928	Reactive groups: 1

Topological Properties
Globularity: 0.0143317	Sterimol/B1: 3.28411	Sterimol/B2: 3.4082	Sterimol/B3: 3.64224
Sterimol/B4: 5.53633	Sterimol/L: 22.1243

Surface and Volume Properties
Accessible surface: 654.815	Positive charged surface: 481.775	Negative charged surface: 173.04	Volume: 349.875
Hydrophobic surface: 490.477	Hydrophilic surface: 164.338

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01947536
IBS-ZINC05450791