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MMsINC code: MMs00356377

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23N3O5/c1-27-18-11-16(12-19(13-18)28-2)20(24)22-9-7-21(8-10-22)14-15-3-5-17(6-4-15)23(25)26/h3-6,11-13H,7-10,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.609 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.10625	SlogP: 1.4193	Reactive groups: 0

Topological Properties
Globularity: 0.127888	Sterimol/B1: 2.49083	Sterimol/B2: 3.82792	Sterimol/B3: 7.49291
Sterimol/B4: 7.74269	Sterimol/L: 17.3277

Surface and Volume Properties
Accessible surface: 672.175	Positive charged surface: 460.221	Negative charged surface: 211.954	Volume: 366.375
Hydrophobic surface: 519.063	Hydrophilic surface: 153.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00356376
ASINEX-ZINC04614788