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MMsINC code: MMs03116026

Type: Tautomer
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C(=O)C=1C(=N\C(=C\c2[nH]c(C)c(C(OCC)=O)c2C)\C=1C)C)CC

InChI:

InChI=1/C19H24N2O4/c1-7-24-18(22)16-10(3)14(20-12(16)5)9-15-11(4)17(13(6)21-15)19(23)25-8-2/h9,20H,7-8H2,1-6H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4903 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.55881	SlogP: 3.50324	Reactive groups: 0

Topological Properties
Globularity: 0.0375035	Sterimol/B1: 3.34577	Sterimol/B2: 3.7914	Sterimol/B3: 4.42793
Sterimol/B4: 4.59114	Sterimol/L: 20.1594

Surface and Volume Properties
Accessible surface: 637.282	Positive charged surface: 428.068	Negative charged surface: 209.214	Volume: 343
Hydrophobic surface: 493.87	Hydrophilic surface: 143.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03116025
PUBCHEM-ZINC04353518