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MMsINC code: MMs02174968

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

o1nc(cc1C)C(=O)Nc1cc(ccc1)C[NH+]1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H25N3O4/c1-3-26-20(25)16-7-9-23(10-8-16)13-15-5-4-6-17(12-15)21-19(24)18-11-14(2)27-22-18/h4-6,11-12,16H,3,7-10,13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.566 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.35883	SlogP: 1.85972	Reactive groups: 0

Topological Properties
Globularity: 0.0526963	Sterimol/B1: 2.02917	Sterimol/B2: 3.50764	Sterimol/B3: 4.31945
Sterimol/B4: 9.60877	Sterimol/L: 19.547

Surface and Volume Properties
Accessible surface: 688.249	Positive charged surface: 457.278	Negative charged surface: 230.97	Volume: 366.5
Hydrophobic surface: 535.837	Hydrophilic surface: 152.412

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

search links for this molecule:

Parent related molecule:

MMs02174967
MAYBRIDGE-ZINC04395029