MMsINC Database Search


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

MMsINC code: MMs00820807

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCCCC1CC

InChI:

InChI=1/C14H20N2O2/c1-2-13-5-3-4-10-15(13)11-12-6-8-14(9-7-12)16(17)18/h6-9,13H,2-5,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.949 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.32969	SlogP: 3.6257	Reactive groups: 0

Topological Properties
Globularity: 0.0996095	Sterimol/B1: 2.56261	Sterimol/B2: 3.24237	Sterimol/B3: 3.4512
Sterimol/B4: 6.9722	Sterimol/L: 14.068

Surface and Volume Properties
Accessible surface: 477.037	Positive charged surface: 295.122	Negative charged surface: 181.915	Volume: 249.25
Hydrophobic surface: 368.265	Hydrophilic surface: 108.772

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

MMs00820808
CHEMBRIDGE-ZINC04988695