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MMsINC code: MMs00402711

Type: Ionized
Formula: C₁₉H₂₈N₃O₄+

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC1CC[NH+](CC1)CC(=O)NCC=C

InChI:

InChI=1/C19H27N3O4/c1-4-7-20-18(23)13-22-8-5-15(6-9-22)21-19(24)14-10-16(25-2)12-17(11-14)26-3/h4,10-12,15H,1,5-9,13H2,2-3H3,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9969 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -2.72645	SlogP: -0.2169	Reactive groups: 0

Topological Properties
Globularity: 0.0327738	Sterimol/B1: 2.52377	Sterimol/B2: 3.61155	Sterimol/B3: 3.91539
Sterimol/B4: 7.44631	Sterimol/L: 21.4373

Surface and Volume Properties
Accessible surface: 694.063	Positive charged surface: 534.472	Negative charged surface: 159.592	Volume: 365
Hydrophobic surface: 516.627	Hydrophilic surface: 177.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00402710
ASINEX-ZINC04908808