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MMsINC code: MMs01471687

Type: Ionized
Formula: C₁₆H₂₅N₄O₄+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C[NH+](CC(=O)NC(C)(C)C)CC

InChI:

InChI=1/C16H24N4O4/c1-5-19(11-15(22)18-16(2,3)4)10-14(21)17-12-7-6-8-13(9-12)20(23)24/h6-9H,5,10-11H2,1-4H3,(H,17,21)(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.932 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -3.73211	SlogP: 0.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0993034	Sterimol/B1: 2.495	Sterimol/B2: 4.28372	Sterimol/B3: 4.38613
Sterimol/B4: 8.83524	Sterimol/L: 17.3997

Surface and Volume Properties
Accessible surface: 624.41	Positive charged surface: 388.767	Negative charged surface: 235.643	Volume: 334
Hydrophobic surface: 403.663	Hydrophilic surface: 220.747

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

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Parent related molecule:

MMs01471686
ENAMINE-ZINC03491648