MMsINC Database Search


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

MMsINC code: MMs03021931

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(c1ccccc1OC(C[NH+](C)C)C)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-14(13-18(2)3)19-16-11-7-8-12-17(16)20-15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8647 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.41868	SlogP: 2.3907	Reactive groups: 0

Topological Properties
Globularity: 0.216857	Sterimol/B1: 2.49304	Sterimol/B2: 5.42826	Sterimol/B3: 5.60157
Sterimol/B4: 6.03794	Sterimol/L: 13.5739

Surface and Volume Properties
Accessible surface: 527.013	Positive charged surface: 362.86	Negative charged surface: 164.153	Volume: 294.375
Hydrophobic surface: 462.625	Hydrophilic surface: 64.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03021930
PUBCHEM-ZINC03610905