MMsINC Database Search


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

MMsINC code: MMs00079237

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(C[NH+]1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H20N2O/c1-12-16(13-7-3-4-8-14(13)17-12)15(19)11-18-9-5-2-6-10-18/h3-4,7-8,17H,2,5-6,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6643 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.92073	SlogP: 1.72782	Reactive groups: 0

Topological Properties
Globularity: 0.0596015	Sterimol/B1: 2.11834	Sterimol/B2: 2.93386	Sterimol/B3: 3.82344
Sterimol/B4: 8.51356	Sterimol/L: 14.8672

Surface and Volume Properties
Accessible surface: 506.324	Positive charged surface: 353.49	Negative charged surface: 147.703	Volume: 271.25
Hydrophobic surface: 442.335	Hydrophilic surface: 63.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00079236
ASINEX-ZINC00126137