MMsINC Database Search


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MMsINC code: MMs00376173

Type: Ionized
Formula: C₁₇H₂₇N₂O₆+

SMILES:

O1CC[NH+](CCOCCOCCOCC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H26N2O6/c20-19(21)17-3-1-16(2-4-17)15-18-5-7-22-9-11-24-13-14-25-12-10-23-8-6-18/h1-4H,5-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.331 kcal/mol

Physical Properties
Molecular Weight: 355.411 g/mol	logS: -2.74157	SlogP: 0.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0645062	Sterimol/B1: 2.4085	Sterimol/B2: 4.75661	Sterimol/B3: 5.44473
Sterimol/B4: 5.50163	Sterimol/L: 17.8302

Surface and Volume Properties
Accessible surface: 601.714	Positive charged surface: 435.836	Negative charged surface: 165.878	Volume: 344
Hydrophobic surface: 471.277	Hydrophilic surface: 130.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00376172
ASINEX-ZINC04834218