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IFLAB-ZINC04568635

MMsINC code: MMs02059217

Type: Ionized
Formula: C₁₉H₂₈N₃O₇+

SMILES:

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

InChI:

InChI=1/C19H27N3O7/c1-25-17(26-2)11-21-19(24)18(23)20-10-14(22-5-7-27-8-6-22)13-3-4-15-16(9-13)29-12-28-15/h3-4,9,14,17H,5-8,10-12H2,1-2H3,(H,20,23)(H,21,24)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3136 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.447 g/mol	logS: -1.98967	SlogP: -1.6817	Reactive groups: 0

Topological Properties
Globularity: 0.0726377	Sterimol/B1: 2.13191	Sterimol/B2: 3.79103	Sterimol/B3: 4.09389
Sterimol/B4: 8.0321	Sterimol/L: 19.4005

Surface and Volume Properties
Accessible surface: 682.863	Positive charged surface: 566.778	Negative charged surface: 116.084	Volume: 385
Hydrophobic surface: 524.507	Hydrophilic surface: 158.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0

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Parent related molecule:

MMs02059216
IFLAB-ZINC04568635