MMsINC Database Search


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

MMsINC code: MMs03232109

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(NCC(C)(C)C)c1nc(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-23(2,3)16-24-22(26)21-15-19(17-10-6-4-7-11-17)14-20(25-21)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.373 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.17987	SlogP: 5.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0270471	Sterimol/B1: 2.37481	Sterimol/B2: 4.87443	Sterimol/B3: 5.87522
Sterimol/B4: 8.0589	Sterimol/L: 17.2105

Surface and Volume Properties
Accessible surface: 639.651	Positive charged surface: 344.786	Negative charged surface: 278.23	Volume: 364.875
Hydrophobic surface: 526.904	Hydrophilic surface: 112.747

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.