MMsINC Database Search


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MMsINC code: MMs03292026

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1N=C(NC1(C(C)C)C)c1nc2c(cc1C(OCC)=O)cccc2

InChI:

InChI=1/C19H21N3O3/c1-5-25-17(23)13-10-12-8-6-7-9-14(12)20-15(13)16-21-18(24)19(4,22-16)11(2)3/h6-11H,5H2,1-4H3,(H,21,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.868 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.67029	SlogP: 2.7026	Reactive groups: 0

Topological Properties
Globularity: 0.072696	Sterimol/B1: 2.49129	Sterimol/B2: 2.49447	Sterimol/B3: 4.85003
Sterimol/B4: 11.5201	Sterimol/L: 14.7007

Surface and Volume Properties
Accessible surface: 596.62	Positive charged surface: 376.207	Negative charged surface: 216.088	Volume: 325.375
Hydrophobic surface: 418.933	Hydrophilic surface: 177.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.