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MMsINC code: MMs00348886

Type: Tautomer
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/b18-16-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5865 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.16886	SlogP: 1.1807	Reactive groups: 1

Topological Properties
Globularity: 0.174762	Sterimol/B1: 2.47488	Sterimol/B2: 2.59153	Sterimol/B3: 7.132
Sterimol/B4: 8.10768	Sterimol/L: 16.6009

Surface and Volume Properties
Accessible surface: 606.353	Positive charged surface: 416.488	Negative charged surface: 189.865	Volume: 346.25
Hydrophobic surface: 410.994	Hydrophilic surface: 195.359

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:

MMs00348884
ASINEX-ZINC04535177