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IFLAB-ZINC04554445

MMsINC code: MMs02059176

Type: Ionized
Formula: C₁₈H₂₆N₃O₆+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCOC)c1cc2OCOc2cc1

InChI:

InChI=1/C18H25N3O6/c1-24-7-4-19-17(22)18(23)20-11-14(21-5-8-25-9-6-21)13-2-3-15-16(10-13)27-12-26-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,22)(H,20,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2682 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.421 g/mol	logS: -1.9663	SlogP: -1.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0723831	Sterimol/B1: 3.6265	Sterimol/B2: 3.87593	Sterimol/B3: 5.20997
Sterimol/B4: 8.73684	Sterimol/L: 17.215

Surface and Volume Properties
Accessible surface: 661.857	Positive charged surface: 534.268	Negative charged surface: 127.589	Volume: 357.5
Hydrophobic surface: 484.535	Hydrophilic surface: 177.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

MMs02059175
IFLAB-ZINC04554445