MMsINC Database Search


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

MMsINC code: MMs02284237

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(C)c1cc2C3[NH+](CCc2cc1OC)CCc1c3cccc1

InChI:

InChI=1/C19H21NO2/c1-21-17-11-14-8-10-20-9-7-13-5-3-4-6-15(13)19(20)16(14)12-18(17)22-2/h3-6,11-12,19H,7-10H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9035 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.46834	SlogP: 1.88574	Reactive groups: 0

Topological Properties
Globularity: 0.113035	Sterimol/B1: 2.49177	Sterimol/B2: 4.52706	Sterimol/B3: 4.78406
Sterimol/B4: 6.33443	Sterimol/L: 14.7086

Surface and Volume Properties
Accessible surface: 537.765	Positive charged surface: 422.137	Negative charged surface: 115.628	Volume: 305.25
Hydrophobic surface: 505.278	Hydrophilic surface: 32.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02284236
NCID-ZINC01642402