MMsINC Database Search


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MMsINC code: MMs00348907

Type: Tautomer
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CCNCCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,17,21,24-25H,10-13H2/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.113 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.32178	SlogP: 1.1807	Reactive groups: 1

Topological Properties
Globularity: 0.0749017	Sterimol/B1: 3.15425	Sterimol/B2: 3.77679	Sterimol/B3: 4.67857
Sterimol/B4: 6.98787	Sterimol/L: 17.9666

Surface and Volume Properties
Accessible surface: 622.085	Positive charged surface: 413.524	Negative charged surface: 208.562	Volume: 346.625
Hydrophobic surface: 460.83	Hydrophilic surface: 161.255

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00348904
ASINEX-ZINC04535182