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IBS-ZINC06623773

MMsINC code: MMs01957663

Type: Ionized
Formula: C₂₃H₂₀N₃O₄-

SMILES:

O(CC)c1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C23H21N3O4/c1-3-30-19-11-7-5-9-15(19)20-21-16(14-8-4-6-10-17(14)25-21)12-18(26-20)22(27)24-13(2)23(28)29/h4-13,25H,3H2,1-2H3,(H,24,27)(H,28,29)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4433 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.43 g/mol	logS: -5.91864	SlogP: 2.65	Reactive groups: 0

Topological Properties
Globularity: 0.0954634	Sterimol/B1: 2.53652	Sterimol/B2: 5.68157	Sterimol/B3: 6.2265
Sterimol/B4: 6.56026	Sterimol/L: 16.8119

Surface and Volume Properties
Accessible surface: 633.668	Positive charged surface: 338.963	Negative charged surface: 282.643	Volume: 381.25
Hydrophobic surface: 467.513	Hydrophilic surface: 166.155

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:

MMs01957662
IBS-ZINC06623773