MMsINC Database Search


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MMsINC code: MMs01729961

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](Cc1ccccc1)C)cccc2

InChI:

InChI=1/C19H20N2O/c1-14-17(13-21(2)12-15-8-4-3-5-9-15)19(22)16-10-6-7-11-18(16)20-14/h3-11H,12-13H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7388 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.53982	SlogP: 2.99652	Reactive groups: 0

Topological Properties
Globularity: 0.0868632	Sterimol/B1: 2.38822	Sterimol/B2: 2.86804	Sterimol/B3: 4.39983
Sterimol/B4: 6.82902	Sterimol/L: 16.556

Surface and Volume Properties
Accessible surface: 544.408	Positive charged surface: 351.687	Negative charged surface: 187.672	Volume: 309.625
Hydrophobic surface: 474.191	Hydrophilic surface: 70.217

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:

MMs01729960
IBS-ZINC00101523