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MMsINC code: MMs03374522

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-11(2)19(3)18(25)21-16(22-19)15-14(17(23)24)9-13(10-20-15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,23,24)(H,21,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.723 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.51045	SlogP: 2.7379	Reactive groups: 0

Topological Properties
Globularity: 0.0281437	Sterimol/B1: 3.37437	Sterimol/B2: 3.77335	Sterimol/B3: 3.84696
Sterimol/B4: 6.65004	Sterimol/L: 17.4844

Surface and Volume Properties
Accessible surface: 565.281	Positive charged surface: 327.109	Negative charged surface: 226.842	Volume: 318.25
Hydrophobic surface: 361.024	Hydrophilic surface: 204.257

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03374523
PUBCHEM-ZINC05761264