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IBS-ZINC02130930

MMsINC code: MMs01792870

Type: Ionized
Formula: C₂₀H₁₈N₃O₅-

SMILES:

O=C1N(CCC(=O)NC(Cc2ccccc2)C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C20H19N3O5/c24-17(21-16(19(26)27)12-13-6-2-1-3-7-13)10-11-23-18(25)14-8-4-5-9-15(14)22-20(23)28/h1-9,16H,10-12H2,(H,21,24)(H,22,28)(H,26,27)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4312 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.38 g/mol	logS: -3.97206	SlogP: 0.54177	Reactive groups: 0

Topological Properties
Globularity: 0.0622818	Sterimol/B1: 2.48897	Sterimol/B2: 3.11231	Sterimol/B3: 4.14157
Sterimol/B4: 8.72724	Sterimol/L: 16.898

Surface and Volume Properties
Accessible surface: 630.816	Positive charged surface: 345.215	Negative charged surface: 285.601	Volume: 345.5
Hydrophobic surface: 424.502	Hydrophilic surface: 206.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs01792869
IBS-ZINC02130930