MMsINC Database Search


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

MMsINC code: MMs02639330

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

OC1CC(NC(C)(C)C1C(O)c1cc([N+](=O)[O-])ccc1)(C)C

InChI:

InChI=1/C16H24N2O4/c1-15(2)9-12(19)13(16(3,4)17-15)14(20)10-6-5-7-11(8-10)18(21)22/h5-8,12-14,17,19-20H,9H2,1-4H3/t12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.143 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.24631	SlogP: 2.2513	Reactive groups: 0

Topological Properties
Globularity: 0.220293	Sterimol/B1: 2.85555	Sterimol/B2: 3.44009	Sterimol/B3: 4.9585
Sterimol/B4: 5.98094	Sterimol/L: 14.0072

Surface and Volume Properties
Accessible surface: 511.238	Positive charged surface: 298.572	Negative charged surface: 212.666	Volume: 295.5
Hydrophobic surface: 308.603	Hydrophilic surface: 202.635

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02639331
PUBCHEM-ZINC00205531