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ASINEX-ZINC04908957

MMsINC code: MMs00402800

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

o1cccc1C(=O)NC1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H23N3O5/c1-27-20(26)14-4-6-15(7-5-14)21-18(24)13-23-10-8-16(9-11-23)22-19(25)17-3-2-12-28-17/h2-7,12,16H,8-11,13H2,1H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.681 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.08662	SlogP: 0.482	Reactive groups: 0

Topological Properties
Globularity: 0.0291103	Sterimol/B1: 2.98845	Sterimol/B2: 3.48223	Sterimol/B3: 3.78871
Sterimol/B4: 5.87483	Sterimol/L: 23.6638

Surface and Volume Properties
Accessible surface: 692.752	Positive charged surface: 464.664	Negative charged surface: 228.088	Volume: 368.5
Hydrophobic surface: 543.758	Hydrophilic surface: 148.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00402799
ASINEX-ZINC04908957