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MMsINC code: MMs00437090

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(CC(O)CN1CCN(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/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.711 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -3.90416	SlogP: 1.7925	Reactive groups: 0

Topological Properties
Globularity: 0.0427701	Sterimol/B1: 2.45076	Sterimol/B2: 3.34598	Sterimol/B3: 4.25569
Sterimol/B4: 7.65344	Sterimol/L: 20.5154

Surface and Volume Properties
Accessible surface: 667.4	Positive charged surface: 394.359	Negative charged surface: 273.041	Volume: 357.125
Hydrophobic surface: 502.892	Hydrophilic surface: 164.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00437091
ASINEX-ZINC05018077