MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00820297

Type: Ionized
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+](CCc1ccccc1)C

InChI:

InChI=1/C16H18N2O2/c1-17(12-11-14-7-3-2-4-8-14)13-15-9-5-6-10-16(15)18(19)20/h2-10H,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3984 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.85154	SlogP: 2.11857	Reactive groups: 0

Topological Properties
Globularity: 0.0543979	Sterimol/B1: 2.34811	Sterimol/B2: 2.41763	Sterimol/B3: 4.20285
Sterimol/B4: 6.77862	Sterimol/L: 16.5861

Surface and Volume Properties
Accessible surface: 520.059	Positive charged surface: 306.573	Negative charged surface: 213.486	Volume: 276.75
Hydrophobic surface: 434.675	Hydrophilic surface: 85.384

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

search links for this molecule:

Parent related molecule:

MMs00820296
CHEMBRIDGE-ZINC04987247