MMsINC Database Search


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

MMsINC code: MMs03391104

Type: Neutral
Formula: C₁₆H₂₄N₄O₃

SMILES:

O=C(NCCCNc1ccc([N+](=O)[O-])cc1)CN1CCCCC1

InChI:

InChI=1/C16H24N4O3/c21-16(13-19-11-2-1-3-12-19)18-10-4-9-17-14-5-7-15(8-6-14)20(22)23/h5-8,17H,1-4,9-13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5037 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -2.99795	SlogP: 1.9989	Reactive groups: 0

Topological Properties
Globularity: 0.0155852	Sterimol/B1: 2.53139	Sterimol/B2: 2.87696	Sterimol/B3: 3.5548
Sterimol/B4: 5.4371	Sterimol/L: 21.3512

Surface and Volume Properties
Accessible surface: 613.948	Positive charged surface: 420.954	Negative charged surface: 192.995	Volume: 313
Hydrophobic surface: 468.543	Hydrophilic surface: 145.405

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03391105
PUBCHEM-ZINC05799427