MMsINC Database Search


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MMsINC code: MMs00333802

Type: Ionized
Formula: C₁₈H₂₂N₃O₄+

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CC[NH+](CC1)C)C(OC)=O

InChI:

InChI=1/C18H21N3O4/c1-20-7-9-21(10-8-20)15-6-5-13(18(23)24-2)12-14(15)19-17(22)16-4-3-11-25-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6301 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.43792	SlogP: 0.6532	Reactive groups: 0

Topological Properties
Globularity: 0.056643	Sterimol/B1: 2.53611	Sterimol/B2: 3.60103	Sterimol/B3: 3.60225
Sterimol/B4: 8.69568	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 582.828	Positive charged surface: 424.878	Negative charged surface: 157.95	Volume: 335.25
Hydrophobic surface: 449.361	Hydrophilic surface: 133.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00333801
ASINEX-ZINC04412463