MMsINC Database Search


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

MMsINC code: MMs01427833

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1cc(c2c3c(ccc12)cccc3)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C22H18N2O3/c1-14(25)23-17-7-9-18(10-8-17)24-21(26)12-16-13-27-20-11-6-15-4-2-3-5-19(15)22(16)20/h2-11,13H,12H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.804 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.949	SlogP: 4.72557	Reactive groups: 0

Topological Properties
Globularity: 0.100131	Sterimol/B1: 2.9802	Sterimol/B2: 4.36481	Sterimol/B3: 5.23831
Sterimol/B4: 7.0117	Sterimol/L: 16.9161

Surface and Volume Properties
Accessible surface: 622.102	Positive charged surface: 347.399	Negative charged surface: 261.345	Volume: 344.375
Hydrophobic surface: 524.299	Hydrophilic surface: 97.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.