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MMsINC code: MMs01021803

Type: Ionized
Formula: C₁₆H₂₅N₄O₄+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCOC)c1cccnc1

InChI:

InChI=1/C16H24N4O4/c1-23-8-5-18-15(21)16(22)19-12-14(13-3-2-4-17-11-13)20-6-9-24-10-7-20/h2-4,11,14H,5-10,12H2,1H3,(H,18,21)(H,19,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7598 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -0.75306	SlogP: -1.9879	Reactive groups: 0

Topological Properties
Globularity: 0.0640991	Sterimol/B1: 3.46974	Sterimol/B2: 3.61957	Sterimol/B3: 3.87974
Sterimol/B4: 8.5002	Sterimol/L: 17.3253

Surface and Volume Properties
Accessible surface: 615.724	Positive charged surface: 508.13	Negative charged surface: 107.593	Volume: 329.875
Hydrophobic surface: 474.876	Hydrophilic surface: 140.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01021802
CHEMDIV-ZINC06781450