MMsINC Database Search


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

MMsINC code: MMs00806841

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CCCCN1CCC(CC1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H24N2O3/c1-14-7-10-17(11-8-14)9-2-3-12-21-16-6-4-5-15(13-16)18(19)20/h4-6,13-14H,2-3,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8814 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.79629	SlogP: 3.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0223129	Sterimol/B1: 3.12443	Sterimol/B2: 3.2786	Sterimol/B3: 3.28819
Sterimol/B4: 4.91087	Sterimol/L: 20.09

Surface and Volume Properties
Accessible surface: 576.773	Positive charged surface: 388.197	Negative charged surface: 188.577	Volume: 295.25
Hydrophobic surface: 466.148	Hydrophilic surface: 110.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00806842
CHEMBRIDGE-ZINC04868961