MMsINC Database Search


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

MMsINC code: MMs03088276

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCN(CC1)c1n(c2c(cccc2)c1C=O)C

InChI:

InChI=1/C14H16N2O2/c1-15-13-5-3-2-4-11(13)12(10-17)14(15)16-6-8-18-9-7-16/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.414 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.10505	SlogP: 2.1866	Reactive groups: 1

Topological Properties
Globularity: 0.109673	Sterimol/B1: 2.01905	Sterimol/B2: 3.54204	Sterimol/B3: 3.61089
Sterimol/B4: 7.67414	Sterimol/L: 12.8849

Surface and Volume Properties
Accessible surface: 443.84	Positive charged surface: 317.594	Negative charged surface: 121.026	Volume: 240.125
Hydrophobic surface: 373.164	Hydrophilic surface: 70.676

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