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IBS-ZINC02128954

MMsINC code: MMs01792176

Type: Neutral
Formula: C₁₈H₂₁N₃O₇

SMILES:

O=C1N(C(CC(C)C)C(=O)NC(CC(O)=O)C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C18H21N3O7/c1-9(2)7-13(15(24)19-12(17(26)27)8-14(22)23)21-16(25)10-5-3-4-6-11(10)20-18(21)28/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,28)(H,22,23)(H,26,27)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0861 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.38 g/mol	logS: -3.4375	SlogP: 1.1331	Reactive groups: 0

Topological Properties
Globularity: 0.211299	Sterimol/B1: 2.24901	Sterimol/B2: 3.51638	Sterimol/B3: 6.16911
Sterimol/B4: 7.99008	Sterimol/L: 15.5839

Surface and Volume Properties
Accessible surface: 621.22	Positive charged surface: 370.14	Negative charged surface: 251.08	Volume: 345
Hydrophobic surface: 321.036	Hydrophilic surface: 300.184

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01792177
IBS-ZINC02128954