MMsINC Database Search


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

MMsINC code: MMs00174449

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C23H18N2O2/c1-27-23(26)19-14-12-18(13-15-19)22-24-20(16-8-4-2-5-9-16)21(25-22)17-10-6-3-7-11-17/h2-15H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2079 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -7.84685	SlogP: 5.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0244543	Sterimol/B1: 3.17129	Sterimol/B2: 3.1969	Sterimol/B3: 5.42679
Sterimol/B4: 6.50628	Sterimol/L: 17.8068

Surface and Volume Properties
Accessible surface: 626.43	Positive charged surface: 388.419	Negative charged surface: 238.011	Volume: 351.875
Hydrophobic surface: 567.574	Hydrophilic surface: 58.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.