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MMsINC code: MMs00684159

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

O1c2cc(ccc2OC1)COCC(O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H25N3O4/c24-17(14-25-13-16-4-5-18-19(11-16)27-15-26-18)12-22-7-9-23(10-8-22)20-3-1-2-6-21-20/h1-6,11,17,24H,7-10,12-15H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2827 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -2.05085	SlogP: 0.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0449637	Sterimol/B1: 2.70179	Sterimol/B2: 3.56168	Sterimol/B3: 4.60576
Sterimol/B4: 5.98606	Sterimol/L: 21.2727

Surface and Volume Properties
Accessible surface: 671.961	Positive charged surface: 517.822	Negative charged surface: 154.139	Volume: 361.5
Hydrophobic surface: 537.608	Hydrophilic surface: 134.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00684158
CHEMBRIDGE-ZINC01188726