MMsINC Database Search


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MMsINC code: MMs00884907

Type: Ionized
Formula: C₂₂H₂₅N₂O₅+

SMILES:

o1c2c(cc(OC(=O)C)c3c2cccc3)c(C(=O)NCC[NH+]2CCOCC2)c1C

InChI:

InChI=1/C22H24N2O5/c1-14-20(22(26)23-7-8-24-9-11-27-12-10-24)18-13-19(29-15(2)25)16-5-3-4-6-17(16)21(18)28-14/h3-6,13H,7-12H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0817 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -5.68611	SlogP: 1.46462	Reactive groups: 0

Topological Properties
Globularity: 0.0252941	Sterimol/B1: 2.2467	Sterimol/B2: 2.74267	Sterimol/B3: 3.70722
Sterimol/B4: 11.2423	Sterimol/L: 18.7666

Surface and Volume Properties
Accessible surface: 692.768	Positive charged surface: 467.615	Negative charged surface: 208.449	Volume: 380.875
Hydrophobic surface: 582.032	Hydrophilic surface: 110.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00884906
CHEMDIV-ZINC02700675