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MMsINC code: MMs00210374

Type: Ionized
Formula: C₂₂H₂₇N₂O₅+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H26N2O5/c1-26-18-5-3-16(11-20(18)27-2)13-22(25)24-9-7-23(8-10-24)14-17-4-6-19-21(12-17)29-15-28-19/h3-6,11-12H,7-10,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.772 kcal/mol

Physical Properties
Molecular Weight: 399.467 g/mol	logS: -3.33259	SlogP: 1.16867	Reactive groups: 0

Topological Properties
Globularity: 0.0630393	Sterimol/B1: 2.06889	Sterimol/B2: 3.66029	Sterimol/B3: 4.9261
Sterimol/B4: 7.30861	Sterimol/L: 21.3299

Surface and Volume Properties
Accessible surface: 704.645	Positive charged surface: 554.975	Negative charged surface: 149.67	Volume: 387
Hydrophobic surface: 589.336	Hydrophilic surface: 115.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00210373
ASINEX-ZINC00892777