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MMsINC code: MMs00437093

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23N3O5/c24-18(15-28-19-8-6-17(7-9-19)23(26)27)14-21-10-12-22(13-11-21)20(25)16-4-2-1-3-5-16/h1-9,18,24H,10-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.155 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -3.87977	SlogP: 0.3754	Reactive groups: 0

Topological Properties
Globularity: 0.0361742	Sterimol/B1: 2.53919	Sterimol/B2: 3.50487	Sterimol/B3: 4.289
Sterimol/B4: 5.60135	Sterimol/L: 22.4084

Surface and Volume Properties
Accessible surface: 672.455	Positive charged surface: 410.887	Negative charged surface: 261.569	Volume: 365.25
Hydrophobic surface: 504.02	Hydrophilic surface: 168.435

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

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:

MMs00437092
ASINEX-ZINC05018078