MMsINC Database Search


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

MMsINC code: MMs00796407

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1ccccc1C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C20H22N2O2/c1-3-24-19-7-5-4-6-16(19)20(23)21-11-10-15-13-22-18-9-8-14(2)12-17(15)18/h4-9,12-13,22H,3,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8751 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.50179	SlogP: 3.84749	Reactive groups: 0

Topological Properties
Globularity: 0.113496	Sterimol/B1: 2.05713	Sterimol/B2: 3.24336	Sterimol/B3: 6.05537
Sterimol/B4: 8.24108	Sterimol/L: 16.347

Surface and Volume Properties
Accessible surface: 619.645	Positive charged surface: 400.854	Negative charged surface: 214.622	Volume: 328.75
Hydrophobic surface: 512.824	Hydrophilic surface: 106.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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.