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IBS-ZINC02127846

MMsINC code: MMs01791856

Type: Ionized
Formula: C₁₉H₂₂N₃O₅-

SMILES:

O=C1N(CCCCCC(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H23N3O5/c23-16(21-12-6-9-15(21)18(25)26)10-2-1-5-11-22-17(24)13-7-3-4-8-14(13)20-19(22)27/h3-4,7-8,15H,1-2,5-6,9-12H2,(H,20,27)(H,25,26)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6517 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -3.19439	SlogP: 0.9756	Reactive groups: 0

Topological Properties
Globularity: 0.0480276	Sterimol/B1: 2.76512	Sterimol/B2: 3.47122	Sterimol/B3: 4.94147
Sterimol/B4: 5.65601	Sterimol/L: 20.4065

Surface and Volume Properties
Accessible surface: 647.57	Positive charged surface: 408.237	Negative charged surface: 239.333	Volume: 347.75
Hydrophobic surface: 443.557	Hydrophilic surface: 204.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01791855
IBS-ZINC02127846