MMsINC Database Search


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

MMsINC code: MMs00101163

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCc1ccccc1

InChI:

InChI=1/C20H24N2O/c1-15(2)17-11-8-12-18(13-17)20(3,4)22-19(23)21-14-16-9-6-5-7-10-16/h5-13H,1,14H2,2-4H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6862 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.22164	SlogP: 5.0321	Reactive groups: 1

Topological Properties
Globularity: 0.0806367	Sterimol/B1: 2.66136	Sterimol/B2: 2.84401	Sterimol/B3: 4.76938
Sterimol/B4: 8.31408	Sterimol/L: 15.8789

Surface and Volume Properties
Accessible surface: 617.341	Positive charged surface: 378.026	Negative charged surface: 239.315	Volume: 329.875
Hydrophobic surface: 502.455	Hydrophilic surface: 114.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.