MMsINC Database Search


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

MMsINC code: MMs02966500

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NCC=C

InChI:

InChI=1/C20H20N2O3/c1-3-13-21-20(24)17(14-15-9-5-4-6-10-15)22-19(23)16-11-7-8-12-18(16)25-2/h3-12,14H,1,13H2,2H3,(H,21,24)(H,22,23)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.895 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.58946	SlogP: 2.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0566739	Sterimol/B1: 3.27623	Sterimol/B2: 3.36849	Sterimol/B3: 4.17335
Sterimol/B4: 7.34039	Sterimol/L: 16.4688

Surface and Volume Properties
Accessible surface: 611.593	Positive charged surface: 387.564	Negative charged surface: 224.029	Volume: 331.375
Hydrophobic surface: 499.642	Hydrophilic surface: 111.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.