MMsINC Database Search


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

MMsINC code: MMs02709357

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(N1CCCCC1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c1-11(14(17)15-9-3-2-4-10-15)12-5-7-13(8-6-12)16(18)19/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5574 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.23264	SlogP: 2.7108	Reactive groups: 0

Topological Properties
Globularity: 0.164638	Sterimol/B1: 2.00907	Sterimol/B2: 2.34348	Sterimol/B3: 4.8562
Sterimol/B4: 7.1213	Sterimol/L: 13.7827

Surface and Volume Properties
Accessible surface: 479.131	Positive charged surface: 289.36	Negative charged surface: 189.772	Volume: 254
Hydrophobic surface: 357.652	Hydrophilic surface: 121.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.