MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00421190

Type: Neutral
Formula: C₁₆H₂₂N₄O₄

SMILES:

O=C(NC(C)(C)C)C1N(CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H22N4O4/c1-16(2,3)18-14(21)13-9-6-10-19(13)15(22)17-11-7-4-5-8-12(11)20(23)24/h4-5,7-8,13H,6,9-10H2,1-3H3,(H,17,22)(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1217 kcal/mol

Physical Properties
Molecular Weight: 334.376 g/mol	logS: -3.81901	SlogP: 2.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0898405	Sterimol/B1: 2.41962	Sterimol/B2: 3.26917	Sterimol/B3: 3.86023
Sterimol/B4: 8.63892	Sterimol/L: 14.8496

Surface and Volume Properties
Accessible surface: 569.906	Positive charged surface: 358.869	Negative charged surface: 211.037	Volume: 310.5
Hydrophobic surface: 417.356	Hydrophilic surface: 152.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.