MMsINC Database Search


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

MMsINC code: MMs02960377

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

O(CCCNCc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C12H18N2O3/c1-2-17-9-3-8-13-10-11-4-6-12(7-5-11)14(15)16/h4-7,13H,2-3,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3673 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.58723	SlogP: 2.3774	Reactive groups: 0

Topological Properties
Globularity: 0.052668	Sterimol/B1: 2.29683	Sterimol/B2: 3.41878	Sterimol/B3: 3.95563
Sterimol/B4: 4.7839	Sterimol/L: 18.1784

Surface and Volume Properties
Accessible surface: 506.414	Positive charged surface: 330.675	Negative charged surface: 175.739	Volume: 239.375
Hydrophobic surface: 374.77	Hydrophilic surface: 131.644

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

MMs02960378
PUBCHEM-ZINC02923950