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MMsINC code: MMs00272918

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O5/c23-19(15-2-4-16(5-3-15)22(24)25)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.916 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -3.98498	SlogP: 2.5479	Reactive groups: 0

Topological Properties
Globularity: 0.0420141	Sterimol/B1: 2.46591	Sterimol/B2: 3.91782	Sterimol/B3: 4.62563
Sterimol/B4: 4.75425	Sterimol/L: 19.6622

Surface and Volume Properties
Accessible surface: 605.207	Positive charged surface: 369.676	Negative charged surface: 235.531	Volume: 329.5
Hydrophobic surface: 426.291	Hydrophilic surface: 178.916

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

MMs00272919
ASINEX-ZINC02483752