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MMsINC code: MMs01471686

Type: Neutral
Formula: C₁₆H₂₄N₄O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.756 kcal/mol

Physical Properties
Molecular Weight: 336.392 g/mol	logS: -3.7565	SlogP: 1.7699	Reactive groups: 0

Topological Properties
Globularity: 0.108795	Sterimol/B1: 2.44834	Sterimol/B2: 4.53795	Sterimol/B3: 4.67268
Sterimol/B4: 8.39336	Sterimol/L: 16.9193

Surface and Volume Properties
Accessible surface: 612.274	Positive charged surface: 380.508	Negative charged surface: 231.765	Volume: 321.25
Hydrophobic surface: 396.985	Hydrophilic surface: 215.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01471687
ENAMINE-ZINC03491648