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MMsINC code: MMs01525595

Type: Ionized
Formula: C₁₉H₂₂N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C19H23N3O4/c23-16(20-13-8-4-2-1-3-5-9-13)12-22-18(24)15-11-7-6-10-14(15)17(21-22)19(25)26/h6-7,10-11,13H,1-5,8-9,12H2,(H,20,23)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9994 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.0159	SlogP: 0.8255	Reactive groups: 0

Topological Properties
Globularity: 0.136758	Sterimol/B1: 2.90989	Sterimol/B2: 3.75778	Sterimol/B3: 5.91741
Sterimol/B4: 6.7286	Sterimol/L: 15.5901

Surface and Volume Properties
Accessible surface: 586.875	Positive charged surface: 360.318	Negative charged surface: 226.557	Volume: 336.875
Hydrophobic surface: 423.026	Hydrophilic surface: 163.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01525594
ENAMINE-ZINC03618741