MMsINC Database Search


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

MMsINC code: MMs00290949

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

OC(c1ccccc1)(c1ccccc1)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C20H22N2O/c1-15(2)19-21-14-18(22(19)3)20(23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2915 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.73868	SlogP: 4.4984	Reactive groups: 0

Topological Properties
Globularity: 0.216347	Sterimol/B1: 3.31644	Sterimol/B2: 3.52495	Sterimol/B3: 4.76738
Sterimol/B4: 7.78304	Sterimol/L: 13.4584

Surface and Volume Properties
Accessible surface: 555.643	Positive charged surface: 367.1	Negative charged surface: 188.543	Volume: 321.75
Hydrophobic surface: 482.894	Hydrophilic surface: 72.749

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.