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MMsINC code: MMs01779795

Type: Ionized
Formula: C₁₉H₂₈N₃O₅+

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCC[NH+](CC)CC)=C2O)cc1OC

InChI:

InChI=1/C19H27N3O5/c1-5-22(6-2)9-7-8-20-18(24)16-17(23)12-10-14(26-3)15(27-4)11-13(12)21-19(16)25/h10-11H,5-9H2,1-4H3,(H,20,24)(H2,21,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0684 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -2.90188	SlogP: 0.356	Reactive groups: 0

Topological Properties
Globularity: 0.0623604	Sterimol/B1: 2.43501	Sterimol/B2: 5.62255	Sterimol/B3: 6.32147
Sterimol/B4: 6.61077	Sterimol/L: 19.5194

Surface and Volume Properties
Accessible surface: 694.812	Positive charged surface: 536.048	Negative charged surface: 158.764	Volume: 370.375
Hydrophobic surface: 482.527	Hydrophilic surface: 212.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs01779794
IBS-ZINC01886043