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MMsINC code: MMs02599036

Type: Ionized
Formula: C₂₀H₁₈N₃O₄-

SMILES:

O1CCN(CC1)c1c2ncc(C(=O)[O-])c(Nc3cc(O)ccc3)c2ccc1

InChI:

InChI=1/C20H19N3O4/c24-14-4-1-3-13(11-14)22-18-15-5-2-6-17(23-7-9-27-10-8-23)19(15)21-12-16(18)20(25)26/h1-6,11-12,24H,7-10H2,(H,21,22)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.314 kcal/mol

Physical Properties
Molecular Weight: 364.381 g/mol	logS: -3.68053	SlogP: 1.8841	Reactive groups: 0

Topological Properties
Globularity: 0.06577	Sterimol/B1: 2.17511	Sterimol/B2: 2.77808	Sterimol/B3: 4.71036
Sterimol/B4: 8.38678	Sterimol/L: 16.415

Surface and Volume Properties
Accessible surface: 591.648	Positive charged surface: 391.038	Negative charged surface: 198.261	Volume: 334.625
Hydrophobic surface: 427.129	Hydrophilic surface: 164.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02599035
OTAVA-ZINC05511066