MMsINC Database Search


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

MMsINC code: MMs00296039

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c1-10-7-11(2)9-15(8-10)14(17)12-3-5-13(6-4-12)16(18)19/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2279 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.37294	SlogP: 2.7129	Reactive groups: 0

Topological Properties
Globularity: 0.124083	Sterimol/B1: 2.22849	Sterimol/B2: 3.00472	Sterimol/B3: 4.83428
Sterimol/B4: 6.11292	Sterimol/L: 13.6462

Surface and Volume Properties
Accessible surface: 473.56	Positive charged surface: 272.111	Negative charged surface: 201.449	Volume: 253
Hydrophobic surface: 324.007	Hydrophilic surface: 149.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.