MMsINC Database Search


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MMsINC code: MMs00733534

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

O(CCCC[NH+](CC)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H22N2O3/c1-3-15(4-2)11-7-8-12-19-14-10-6-5-9-13(14)16(17)18/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9761 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.15695	SlogP: 1.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0572341	Sterimol/B1: 2.23914	Sterimol/B2: 2.98878	Sterimol/B3: 4.33811
Sterimol/B4: 6.92941	Sterimol/L: 16.1061

Surface and Volume Properties
Accessible surface: 554.119	Positive charged surface: 360.399	Negative charged surface: 193.72	Volume: 278.875
Hydrophobic surface: 415.921	Hydrophilic surface: 138.198

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

MMs00733533
CHEMBRIDGE-ZINC02880494