MMsINC Database Search


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MMsINC code: MMs00695722

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CCCC)C)c1c(cc2)cccc1

InChI:

InChI=1/C20H24N2O/c1-4-5-12-22(3)13-18-14(2)21-19-16-9-7-6-8-15(16)10-11-17(19)20(18)23/h6-11H,4-5,12-13H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9656 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.694	SlogP: 3.48322	Reactive groups: 0

Topological Properties
Globularity: 0.0488218	Sterimol/B1: 2.35207	Sterimol/B2: 3.78332	Sterimol/B3: 4.66971
Sterimol/B4: 5.53466	Sterimol/L: 18.8302

Surface and Volume Properties
Accessible surface: 587.342	Positive charged surface: 404.777	Negative charged surface: 166.454	Volume: 333
Hydrophobic surface: 497.593	Hydrophilic surface: 89.749

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:

MMs00695721
CHEMBRIDGE-ZINC01766150