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MMsINC code: MMs00783400

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C20H23N3O4/c1-27-19-8-7-17(15-18(19)23(25)26)20(24)22-13-11-21(12-14-22)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.426 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.14173	SlogP: 2.60387	Reactive groups: 0

Topological Properties
Globularity: 0.0727063	Sterimol/B1: 2.17017	Sterimol/B2: 4.27488	Sterimol/B3: 4.56406
Sterimol/B4: 7.11817	Sterimol/L: 19.1243

Surface and Volume Properties
Accessible surface: 636.922	Positive charged surface: 415.005	Negative charged surface: 221.917	Volume: 349.25
Hydrophobic surface: 523.323	Hydrophilic surface: 113.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00783401
CHEMBRIDGE-ZINC04749801