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MMsINC code: MMs02598946

Type: Ionized
Formula: C₂₀H₁₈N₃O₃-

SMILES:

O1CCN(CC1)c1ccc(Nc2c3c(ncc2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C20H19N3O3/c24-20(25)17-13-21-18-4-2-1-3-16(18)19(17)22-14-5-7-15(8-6-14)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.484 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -4.04248	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0412677	Sterimol/B1: 2.35991	Sterimol/B2: 3.00405	Sterimol/B3: 4.10149
Sterimol/B4: 8.52478	Sterimol/L: 15.8902

Surface and Volume Properties
Accessible surface: 584.723	Positive charged surface: 379.455	Negative charged surface: 202.166	Volume: 329.875
Hydrophobic surface: 457.619	Hydrophilic surface: 127.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

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Parent related molecule:

MMs02598945
OTAVA-ZINC05510864