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MMsINC code: MMs02574623

Type: Ionized
Formula: C₂₂H₂₅N₂O₄+

SMILES:

O1c2c(cc(O)cc2)/C(=N/CC[NH+]2CCOCC2)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C22H24N2O4/c1-26-18-5-2-16(3-6-18)22-15-20(19-14-17(25)4-7-21(19)28-22)23-8-9-24-10-12-27-13-11-24/h2-7,14-15,25H,8-13H2,1H3/p+1/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.187 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.49667	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.033285	Sterimol/B1: 2.38749	Sterimol/B2: 3.28731	Sterimol/B3: 3.47588
Sterimol/B4: 8.85913	Sterimol/L: 20.159

Surface and Volume Properties
Accessible surface: 678.8	Positive charged surface: 504.514	Negative charged surface: 174.286	Volume: 376.125
Hydrophobic surface: 571.774	Hydrophilic surface: 107.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02574622
OTAVA-ZINC01971943