MMsINC Database Search


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

MMsINC code: MMs00588835

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(CC(=O)NC(c1ccccc1)c1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C23H23NO2/c1-17-13-14-18(2)21(15-17)26-16-22(25)24-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,23H,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9082 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.77802	SlogP: 4.68354	Reactive groups: 0

Topological Properties
Globularity: 0.117796	Sterimol/B1: 2.92789	Sterimol/B2: 3.62789	Sterimol/B3: 5.72089
Sterimol/B4: 8.10083	Sterimol/L: 16.2681

Surface and Volume Properties
Accessible surface: 659.369	Positive charged surface: 383.424	Negative charged surface: 275.945	Volume: 358.875
Hydrophobic surface: 623.519	Hydrophilic surface: 35.85

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.