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MMsINC code: MMs00547349

Type: Ionized
Formula: C₂₂H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)Cc1n(c2c(cc(O)cc2)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-2-28-22(26)21-18-14-17(25)8-9-19(18)24(16-6-4-3-5-7-16)20(21)15-23-10-12-27-13-11-23/h3-9,14,25H,2,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4803 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.0311	SlogP: 2.1943	Reactive groups: 0

Topological Properties
Globularity: 0.15126	Sterimol/B1: 3.08429	Sterimol/B2: 3.99665	Sterimol/B3: 4.2757
Sterimol/B4: 9.01159	Sterimol/L: 14.2178

Surface and Volume Properties
Accessible surface: 626.664	Positive charged surface: 441.974	Negative charged surface: 179.307	Volume: 374.625
Hydrophobic surface: 508.078	Hydrophilic surface: 118.586

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:

MMs00547348
CHEMBLOCK-ZINC04333235