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MMsINC code: MMs00438167

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.316 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.13064	SlogP: 2.8364	Reactive groups: 0

Topological Properties
Globularity: 0.12098	Sterimol/B1: 3.46273	Sterimol/B2: 3.56268	Sterimol/B3: 4.8663
Sterimol/B4: 6.70556	Sterimol/L: 16.6524

Surface and Volume Properties
Accessible surface: 620.674	Positive charged surface: 424.051	Negative charged surface: 196.623	Volume: 356.75
Hydrophobic surface: 512.792	Hydrophilic surface: 107.882

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

MMs00438168
ASINEX-ZINC05022467