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NCID-ZINC01576204

MMsINC code: MMs02234818

Type: Ionized
Formula: C₂₀H₂₀N₃O₅-

SMILES:

O=C(NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H21N3O5/c24-17(12-22-19(26)15-9-5-2-6-10-15)21-13-18(25)23-16(20(27)28)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5724 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -3.96181	SlogP: -0.99003	Reactive groups: 0

Topological Properties
Globularity: 0.0144222	Sterimol/B1: 2.74098	Sterimol/B2: 2.88001	Sterimol/B3: 2.99633
Sterimol/B4: 8.0539	Sterimol/L: 22.2805

Surface and Volume Properties
Accessible surface: 676.356	Positive charged surface: 379.961	Negative charged surface: 296.395	Volume: 358.25
Hydrophobic surface: 467.773	Hydrophilic surface: 208.583

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02234817
NCID-ZINC01576204