MMsINC Database Search


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

MMsINC code: MMs00700884

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-2-24-20-11-7-6-10-18(20)19-14-16(12-13-21(19)24)23-22(25)15-26-17-8-4-3-5-9-17/h3-14H,2,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7488 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.78949	SlogP: 5.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0149352	Sterimol/B1: 2.1167	Sterimol/B2: 3.05538	Sterimol/B3: 3.41509
Sterimol/B4: 7.92532	Sterimol/L: 19.2539

Surface and Volume Properties
Accessible surface: 627.878	Positive charged surface: 362.737	Negative charged surface: 253.482	Volume: 344.75
Hydrophobic surface: 550.073	Hydrophilic surface: 77.805

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.