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MMsINC code: MMs00348900

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

O=C1C(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/h1-9,16-17,21,24H,10-13H2/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8875 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.19573	SlogP: -0.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0924265	Sterimol/B1: 3.20736	Sterimol/B2: 4.62386	Sterimol/B3: 5.08813
Sterimol/B4: 6.93815	Sterimol/L: 17.2478

Surface and Volume Properties
Accessible surface: 618.297	Positive charged surface: 408.19	Negative charged surface: 210.107	Volume: 354
Hydrophobic surface: 433.777	Hydrophilic surface: 184.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00348893
ASINEX-ZINC04535180