MMsINC Database Search


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MMsINC code: MMs02422866

Type: Ionized
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O=[N+]([O-])C1C(CC=CC1[NH+](C)C)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-15(2)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-8,10,12-14H,9H2,1-2H3/p+1/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6992 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.46526	SlogP: 0.8885	Reactive groups: 1

Topological Properties
Globularity: 0.144838	Sterimol/B1: 3.21703	Sterimol/B2: 3.8113	Sterimol/B3: 5.18131
Sterimol/B4: 5.2924	Sterimol/L: 13.1649

Surface and Volume Properties
Accessible surface: 464.024	Positive charged surface: 301.783	Negative charged surface: 162.241	Volume: 254.25
Hydrophobic surface: 335.171	Hydrophilic surface: 128.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02422865
NCID-ZINC04974816