MMsINC Database Search


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

MMsINC code: MMs01618217

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C20H23NO2/c1-4-15(2)18-10-5-6-11-19(18)21-20(22)13-12-16-8-7-9-17(14-16)23-3/h5-15H,4H2,1-3H3,(H,21,22)/b13-12+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9241 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.6172	SlogP: 4.8606	Reactive groups: 0

Topological Properties
Globularity: 0.0318645	Sterimol/B1: 1.969	Sterimol/B2: 2.38937	Sterimol/B3: 4.88528
Sterimol/B4: 8.92982	Sterimol/L: 17.9891

Surface and Volume Properties
Accessible surface: 604.429	Positive charged surface: 384.853	Negative charged surface: 219.576	Volume: 326.5
Hydrophobic surface: 519.31	Hydrophilic surface: 85.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.