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MMsINC code: MMs00730213

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O(CCN1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1)CCO

InChI:

InChI=1/C15H23N3O4/c19-10-12-22-11-9-16-5-7-17(8-6-16)13-14-1-3-15(4-2-14)18(20)21/h1-4,19H,5-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.037 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -2.03339	SlogP: 0.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0968018	Sterimol/B1: 3.6429	Sterimol/B2: 3.71696	Sterimol/B3: 4.08031
Sterimol/B4: 5.9213	Sterimol/L: 17.4323

Surface and Volume Properties
Accessible surface: 585.75	Positive charged surface: 423.822	Negative charged surface: 161.928	Volume: 296.625
Hydrophobic surface: 437.932	Hydrophilic surface: 147.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00730214
CHEMBRIDGE-ZINC02870908