MMsINC Database Search


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

MMsINC code: MMs00259082

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C)c1cc(cc(OC)c1)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C17H21NO2/c1-19-16-10-15(11-17(12-16)20-2)13-18-9-8-14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3993 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.03112	SlogP: 2.27627	Reactive groups: 0

Topological Properties
Globularity: 0.0287202	Sterimol/B1: 2.54459	Sterimol/B2: 2.5903	Sterimol/B3: 3.70431
Sterimol/B4: 7.62842	Sterimol/L: 17.4496

Surface and Volume Properties
Accessible surface: 577.921	Positive charged surface: 431.207	Negative charged surface: 146.715	Volume: 294.25
Hydrophobic surface: 527.077	Hydrophilic surface: 50.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00259081
ASINEX-ZINC01840093