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MMsINC code: MMs00728915

Type: Ionized
Formula: C₂₀H₂₅N₂O₅+

SMILES:

O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1C[NH2+]CCO

InChI:

InChI=1/C20H24N2O5/c1-2-26-20(25)15-7-9-17(10-8-15)22-19(24)14-27-18-6-4-3-5-16(18)13-21-11-12-23/h3-10,21,23H,2,11-14H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4336 kcal/mol

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -3.6542	SlogP: 1.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0772525	Sterimol/B1: 4.39596	Sterimol/B2: 4.78973	Sterimol/B3: 4.81975
Sterimol/B4: 6.82072	Sterimol/L: 17.9365

Surface and Volume Properties
Accessible surface: 660.154	Positive charged surface: 461.891	Negative charged surface: 198.263	Volume: 364.625
Hydrophobic surface: 508.075	Hydrophilic surface: 152.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00728914
CHEMBRIDGE-ZINC02863798