MMsINC Database Search


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

MMsINC code: MMs03417441

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C/C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-3-15-23-19-12-9-17(10-13-19)11-14-20(22)21-16(2)18-7-5-4-6-8-18/h4-14,16H,3,15H2,1-2H3,(H,21,22)/b14-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4349 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.7113	SlogP: 4.4615	Reactive groups: 0

Topological Properties
Globularity: 0.0599256	Sterimol/B1: 2.36273	Sterimol/B2: 2.86278	Sterimol/B3: 4.43931
Sterimol/B4: 9.11085	Sterimol/L: 16.7771

Surface and Volume Properties
Accessible surface: 620.777	Positive charged surface: 395.012	Negative charged surface: 225.765	Volume: 325.5
Hydrophobic surface: 554.364	Hydrophilic surface: 66.413

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.