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MMsINC code: MMs01045211

Type: Ionized
Formula: C₂₂H₂₆N₃O₄+

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C22H25N3O4/c1-3-25(4-2)13-14-28-22(27)16-9-11-17(12-10-16)23-21(26)15-19-18-7-5-6-8-20(18)29-24-19/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9963 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.97194	SlogP: 2.09047	Reactive groups: 0

Topological Properties
Globularity: 0.0697939	Sterimol/B1: 2.17082	Sterimol/B2: 3.18873	Sterimol/B3: 5.77583
Sterimol/B4: 6.61688	Sterimol/L: 19.7881

Surface and Volume Properties
Accessible surface: 693.958	Positive charged surface: 449.714	Negative charged surface: 239.242	Volume: 391.5
Hydrophobic surface: 570.832	Hydrophilic surface: 123.126

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

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Parent related molecule:

MMs01045210
CHEMDIV-ZINC06836805