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IFLAB-ZINC04554443

MMsINC code: MMs02059174

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6537 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: 0.088614	Sterimol/B1: 2.61111	Sterimol/B2: 3.02186	Sterimol/B3: 4.88381
Sterimol/B4: 7.0029	Sterimol/L: 19.2508

Surface and Volume Properties
Accessible surface: 649.538	Positive charged surface: 537.677	Negative charged surface: 111.861	Volume: 357.25
Hydrophobic surface: 495.62	Hydrophilic surface: 153.918

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:

MMs02059173
IFLAB-ZINC04554443