MMsINC Database Search


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MMsINC code: MMs02641499

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+](CC1CC1)CCC

InChI:

InChI=1/C14H20N2O2/c1-2-9-15(10-12-7-8-12)11-13-5-3-4-6-14(13)16(17)18/h3-6,12H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1586 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.17986	SlogP: 2.0661	Reactive groups: 0

Topological Properties
Globularity: 0.221425	Sterimol/B1: 2.00123	Sterimol/B2: 3.23929	Sterimol/B3: 4.64552
Sterimol/B4: 8.42147	Sterimol/L: 13.1769

Surface and Volume Properties
Accessible surface: 488.475	Positive charged surface: 313.629	Negative charged surface: 174.846	Volume: 262.75
Hydrophobic surface: 374.88	Hydrophilic surface: 113.595

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:

MMs02641498
PUBCHEM-ZINC00219374