MMsINC Database Search


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

MMsINC code: MMs00991650

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-18-9-5-6-13-20(18)23(27)21-14-8-16-25(21)17-22(26)24-15-7-12-19-10-3-2-4-11-19/h2-6,8-11,13-14,16H,7,12,15,17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4344 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.62547	SlogP: 4.04289	Reactive groups: 0

Topological Properties
Globularity: 0.056118	Sterimol/B1: 2.15391	Sterimol/B2: 3.709	Sterimol/B3: 5.87697
Sterimol/B4: 6.93897	Sterimol/L: 19.5227

Surface and Volume Properties
Accessible surface: 672.5	Positive charged surface: 408.397	Negative charged surface: 264.103	Volume: 372.375
Hydrophobic surface: 598.794	Hydrophilic surface: 73.706

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.