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MMsINC code: MMs02732365

Type: Ionized
Formula: C₂₂H₂₆N₃O₃+

SMILES:

OCC[NH+]1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C22H25N3O3/c26-16-15-24-11-13-25(14-12-24)22(28)20(17-18-7-3-1-4-8-18)23-21(27)19-9-5-2-6-10-19/h1-10,17,26H,11-16H2,(H,23,27)/p+1/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7886 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -3.75666	SlogP: 0.1769	Reactive groups: 0

Topological Properties
Globularity: 0.164121	Sterimol/B1: 2.79859	Sterimol/B2: 3.33469	Sterimol/B3: 5.85232
Sterimol/B4: 9.36148	Sterimol/L: 16.0512

Surface and Volume Properties
Accessible surface: 665.069	Positive charged surface: 453.139	Negative charged surface: 211.93	Volume: 385.5
Hydrophobic surface: 559.114	Hydrophilic surface: 105.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02732364
PUBCHEM-ZINC00713330