MMsINC Database Search


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

MMsINC code: MMs00256526

Type: Ionized
Formula: C₁₆H₂₃N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CCCC)C)cccc2

InChI:

InChI=1/C16H22N2O/c1-4-5-10-18(3)11-14-12(2)17-15-9-7-6-8-13(15)16(14)19/h6-9H,4-5,10-11H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4594 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -2.81612	SlogP: 2.33002	Reactive groups: 0

Topological Properties
Globularity: 0.0606617	Sterimol/B1: 2.21468	Sterimol/B2: 4.19726	Sterimol/B3: 4.29359
Sterimol/B4: 4.86336	Sterimol/L: 17.0031

Surface and Volume Properties
Accessible surface: 521.657	Positive charged surface: 376.168	Negative charged surface: 140.934	Volume: 281.5
Hydrophobic surface: 426.006	Hydrophilic surface: 95.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00256525
ASINEX-ZINC01766093