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MMsINC code: MMs02086959

Type: Ionized
Formula: C₁₆H₂₆N₃O₄+

SMILES:

Oc1ccc(NC(=O)CC([NH2+]CCCCCC[NH3+])C(=O)[O-])cc1

InChI:

InChI=1/C16H25N3O4/c17-9-3-1-2-4-10-18-14(16(22)23)11-15(21)19-12-5-7-13(20)8-6-12/h5-8,14,18,20H,1-4,9-11,17H2,(H,19,21)(H,22,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.617 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -1.57983	SlogP: -1.795	Reactive groups: 0

Topological Properties
Globularity: 0.0238455	Sterimol/B1: 2.57705	Sterimol/B2: 3.13089	Sterimol/B3: 4.43971
Sterimol/B4: 8.70381	Sterimol/L: 19.1464

Surface and Volume Properties
Accessible surface: 635.495	Positive charged surface: 455.191	Negative charged surface: 180.304	Volume: 321.25
Hydrophobic surface: 387.639	Hydrophilic surface: 247.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02086958
IFLAB-ZINC05257868