MMsINC Database Search


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

MMsINC code: MMs00738322

Type: Neutral
Formula: C₁₄H₂₂N₂O₃

SMILES:

O(CCCCNCCCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H22N2O3/c1-2-3-10-15-11-4-5-12-19-14-8-6-13(7-9-14)16(17)18/h6-9,15H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8046 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.44017	SlogP: 3.1435	Reactive groups: 0

Topological Properties
Globularity: 0.0116186	Sterimol/B1: 2.3852	Sterimol/B2: 2.43151	Sterimol/B3: 3.26446
Sterimol/B4: 4.78935	Sterimol/L: 21.3233

Surface and Volume Properties
Accessible surface: 571.064	Positive charged surface: 375.724	Negative charged surface: 195.34	Volume: 272
Hydrophobic surface: 440.078	Hydrophilic surface: 130.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00738323
CHEMBRIDGE-ZINC02898397