MMsINC Database Search


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

MMsINC code: MMs00348899

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CC[NH2+]CCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,17,21,24-25H,10-13H2/p+1/b18-16-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3971 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.29739	SlogP: 0.1545	Reactive groups: 1

Topological Properties
Globularity: 0.133614	Sterimol/B1: 3.34913	Sterimol/B2: 4.09736	Sterimol/B3: 6.14519
Sterimol/B4: 6.71865	Sterimol/L: 16.0292

Surface and Volume Properties
Accessible surface: 614.817	Positive charged surface: 423.904	Negative charged surface: 190.913	Volume: 354.5
Hydrophobic surface: 426.981	Hydrophilic surface: 187.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00348893
ASINEX-ZINC04535180