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MMsINC code: MMs02732743

Type: Ionized
Formula: C₂₀H₂₄N₃O₄+

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H23N3O4/c1-27-19-8-7-17(23(25)26)13-18(19)20(24)21-16-9-11-22(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8295 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.5654	SlogP: 1.8471	Reactive groups: 0

Topological Properties
Globularity: 0.079009	Sterimol/B1: 2.57645	Sterimol/B2: 3.00852	Sterimol/B3: 5.47349
Sterimol/B4: 8.51264	Sterimol/L: 17.2341

Surface and Volume Properties
Accessible surface: 649.405	Positive charged surface: 412.442	Negative charged surface: 236.962	Volume: 357.5
Hydrophobic surface: 503.777	Hydrophilic surface: 145.628

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

MMs02732742
PUBCHEM-ZINC00717583