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MMsINC code: MMs00821291

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CCCCC1C

InChI:

InChI=1/C15H20N2O2/c1-13-7-4-5-11-16(13)12-6-9-14-8-2-3-10-15(14)17(18)19/h2-3,6,8-10,13H,4-5,7,11-12H2,1H3/p+1/b9-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1872 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.60935	SlogP: 2.0653	Reactive groups: 0

Topological Properties
Globularity: 0.059027	Sterimol/B1: 2.44111	Sterimol/B2: 3.02628	Sterimol/B3: 3.59153
Sterimol/B4: 6.81048	Sterimol/L: 14.7347

Surface and Volume Properties
Accessible surface: 514.626	Positive charged surface: 331.368	Negative charged surface: 183.258	Volume: 270.625
Hydrophobic surface: 406.965	Hydrophilic surface: 107.661

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

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:

MMs00821290
CHEMBRIDGE-ZINC04989156