MMsINC Database Search


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MMsINC code: MMs01772086

Type: Neutral
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O1CCC(=CC1)CN(C(=O)C[n+]1ccccc1)c1ccccc1OC

InChI:

InChI=1/C20H23N2O3/c1-24-19-8-4-3-7-18(19)22(15-17-9-13-25-14-10-17)20(23)16-21-11-5-2-6-12-21/h2-9,11-12H,10,13-16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.846 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -2.62599	SlogP: 2.629	Reactive groups: 0

Topological Properties
Globularity: 0.238167	Sterimol/B1: 2.17968	Sterimol/B2: 5.87946	Sterimol/B3: 6.59639
Sterimol/B4: 6.68602	Sterimol/L: 14.1465

Surface and Volume Properties
Accessible surface: 572.988	Positive charged surface: 420.122	Negative charged surface: 152.867	Volume: 339
Hydrophobic surface: 481.031	Hydrophilic surface: 91.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.