MMsINC Database Search


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

MMsINC code: MMs02302885

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C16H26N2O2/c1-13(2)11-17(12-14(3)4)10-9-15-5-7-16(8-6-15)18(19)20/h5-8,13-14H,9-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6682 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.54514	SlogP: 2.33417	Reactive groups: 0

Topological Properties
Globularity: 0.109698	Sterimol/B1: 2.30418	Sterimol/B2: 4.1101	Sterimol/B3: 4.55308
Sterimol/B4: 7.58849	Sterimol/L: 14.9904

Surface and Volume Properties
Accessible surface: 558.173	Positive charged surface: 344.781	Negative charged surface: 213.392	Volume: 305
Hydrophobic surface: 396.231	Hydrophilic surface: 161.942

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:

MMs02302884
NCID-ZINC01666767