MMsINC Database Search


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MMsINC code: MMs00189192

Type: Neutral
Formula: C₂₂H₂₆NO₄+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](ccc2c1cc(OC)c(OC)c2)CC

InChI:

InChI=1/C22H26NO4/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3/h7-10,12-14H,6,11H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.646 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -4.35882	SlogP: 4.03877	Reactive groups: 0

Topological Properties
Globularity: 0.164041	Sterimol/B1: 2.21928	Sterimol/B2: 3.24846	Sterimol/B3: 5.10615
Sterimol/B4: 10.4641	Sterimol/L: 16.062

Surface and Volume Properties
Accessible surface: 627.332	Positive charged surface: 501.904	Negative charged surface: 116.273	Volume: 364.625
Hydrophobic surface: 552.589	Hydrophilic surface: 74.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.