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MMsINC code: MMs01825974

Type: Ionized
Formula: C₂₀H₂₁N₂O₄-

SMILES:

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

InChI:

InChI=1/C20H22N2O4/c23-17(21-14-12-18(24)25)11-13-22-20(26)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19H,11-14H2,(H,21,23)(H,22,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5973 kcal/mol

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -3.42764	SlogP: 0.581	Reactive groups: 0

Topological Properties
Globularity: 0.0717866	Sterimol/B1: 2.53984	Sterimol/B2: 3.64169	Sterimol/B3: 4.21881
Sterimol/B4: 9.06286	Sterimol/L: 18.6857

Surface and Volume Properties
Accessible surface: 661.229	Positive charged surface: 389.065	Negative charged surface: 272.163	Volume: 346.5
Hydrophobic surface: 475.546	Hydrophilic surface: 185.683

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

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Parent related molecule:

MMs01825973
IBS-ZINC02294805