MMsINC Database Search


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MMsINC code: MMs02640682

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+](C)C1CCCCC1

InChI:

InChI=1/C14H20N2O2/c1-15(13-5-3-2-4-6-13)11-12-7-9-14(10-8-12)16(17)18/h7-10,13H,2-6,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2573 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.49331	SlogP: 2.2086	Reactive groups: 0

Topological Properties
Globularity: 0.0718279	Sterimol/B1: 2.17907	Sterimol/B2: 2.64878	Sterimol/B3: 3.79261
Sterimol/B4: 6.38545	Sterimol/L: 15.4067

Surface and Volume Properties
Accessible surface: 482.27	Positive charged surface: 320.086	Negative charged surface: 162.185	Volume: 256.125
Hydrophobic surface: 372.264	Hydrophilic surface: 110.006

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:

MMs02640681
PUBCHEM-ZINC00215736