MMsINC Database Search


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

NCID-ZINC01687668

MMsINC code: MMs02320366

Type: Ionized
Formula: C₁₉H₂₁N₂O₄-

SMILES:

O=C([O-])C(NCCC[NH2+]C(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O4/c22-18(23)16(14-8-3-1-4-9-14)20-12-7-13-21-17(19(24)25)15-10-5-2-6-11-15/h1-6,8-11,16-17,20-21H,7,12-13H2,(H,22,23)(H,24,25)/p-1/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6163 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -3.35018	SlogP: -1.2971	Reactive groups: 0

Topological Properties
Globularity: 0.0782966	Sterimol/B1: 2.70365	Sterimol/B2: 3.90404	Sterimol/B3: 5.75785
Sterimol/B4: 6.16478	Sterimol/L: 16.9686

Surface and Volume Properties
Accessible surface: 630.746	Positive charged surface: 335.305	Negative charged surface: 295.441	Volume: 334.875
Hydrophobic surface: 452.124	Hydrophilic surface: 178.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02320365
NCID-ZINC01687668