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MMsINC code: MMs01780900

Type: Tautomer
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C/NCCCO

InChI:

InChI=1/C16H19N3O4/c1-10-4-5-12(8-11(10)2)19-15(22)13(9-17-6-3-7-20)14(21)18-16(19)23/h4-5,8-9,17,20H,3,6-7H2,1-2H3,(H,18,21,23)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4677 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.24183	SlogP: 0.74214	Reactive groups: 0

Topological Properties
Globularity: 0.0376918	Sterimol/B1: 2.66459	Sterimol/B2: 3.65586	Sterimol/B3: 4.35106
Sterimol/B4: 5.29147	Sterimol/L: 19.1835

Surface and Volume Properties
Accessible surface: 578.122	Positive charged surface: 372.196	Negative charged surface: 205.926	Volume: 294.625
Hydrophobic surface: 378.755	Hydrophilic surface: 199.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01780899
IBS-ZINC02028300