MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01932964

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

o1cccc1C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C19H21N3O4/c1-21(2)10-4-11-22-16(14-5-3-12-26-14)15(18(24)19(22)25)17(23)13-6-8-20-9-7-13/h3,5-9,12,16,24H,4,10-11H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.308 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -2.4313	SlogP: 0.883	Reactive groups: 1

Topological Properties
Globularity: 0.223008	Sterimol/B1: 5.01227	Sterimol/B2: 5.03719	Sterimol/B3: 5.24134
Sterimol/B4: 5.79874	Sterimol/L: 15.2883

Surface and Volume Properties
Accessible surface: 618.922	Positive charged surface: 443.99	Negative charged surface: 174.932	Volume: 344
Hydrophobic surface: 426.001	Hydrophilic surface: 192.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01932960
IBS-ZINC05235332