MMsINC Database Search


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MMsINC code: MMs02629172

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+](CC1CC1)CCC

InChI:

InChI=1/C14H20N2O2/c1-2-9-15(10-12-3-4-12)11-13-5-7-14(8-6-13)16(17)18/h5-8,12H,2-4,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1479 kcal/mol

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

Topological Properties
Globularity: 0.169593	Sterimol/B1: 1.969	Sterimol/B2: 2.65487	Sterimol/B3: 4.83107
Sterimol/B4: 8.3471	Sterimol/L: 14.0539

Surface and Volume Properties
Accessible surface: 502.355	Positive charged surface: 308.029	Negative charged surface: 194.326	Volume: 262.375
Hydrophobic surface: 351.689	Hydrophilic surface: 150.666

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:

MMs02629171
PUBCHEM-ZINC00042931