MMsINC Database Search


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

MMsINC code: MMs00719998

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O1C(CN(CC1C)CCCCOc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H24N2O4/c1-13-11-17(12-14(2)22-13)9-3-4-10-21-16-7-5-15(6-8-16)18(19)20/h5-8,13-14H,3-4,9-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7777 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.47282	SlogP: 2.863	Reactive groups: 0

Topological Properties
Globularity: 0.0474513	Sterimol/B1: 2.03929	Sterimol/B2: 3.47218	Sterimol/B3: 5.15389
Sterimol/B4: 5.4819	Sterimol/L: 18.7012

Surface and Volume Properties
Accessible surface: 589.748	Positive charged surface: 383.613	Negative charged surface: 206.135	Volume: 301.5
Hydrophobic surface: 448.499	Hydrophilic surface: 141.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00719999
CHEMBRIDGE-ZINC02823491