MMsINC Database Search


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

MMsINC code: MMs00813095

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)N1CCCCC1)C

InChI:

InChI=1/C16H20N2O2/c1-13(19)17-15(12-14-8-4-2-5-9-14)16(20)18-10-6-3-7-11-18/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,17,19)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8994 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.93047	SlogP: 2.1761	Reactive groups: 0

Topological Properties
Globularity: 0.244995	Sterimol/B1: 2.25438	Sterimol/B2: 3.74856	Sterimol/B3: 4.30822
Sterimol/B4: 8.00099	Sterimol/L: 13.3035

Surface and Volume Properties
Accessible surface: 497.503	Positive charged surface: 339.612	Negative charged surface: 157.891	Volume: 274.375
Hydrophobic surface: 445.738	Hydrophilic surface: 51.765

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: no related molecules available.