MMsINC Database Search


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

MMsINC code: MMs01879663

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

o1c(ccc1C)C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1

InChI:

InChI=1/C23H18N2O2/c1-13-10-11-19(27-13)17-12-25-22(14-6-2-3-7-15(14)23(25)26)21-20(17)16-8-4-5-9-18(16)24-21/h2-11,17,22,24H,12H2,1H3/t17-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0993 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -5.64943	SlogP: 4.85552	Reactive groups: 0

Topological Properties
Globularity: 0.29363	Sterimol/B1: 2.22473	Sterimol/B2: 2.53145	Sterimol/B3: 7.15789
Sterimol/B4: 9.1174	Sterimol/L: 13.8193

Surface and Volume Properties
Accessible surface: 576.611	Positive charged surface: 334.66	Negative charged surface: 237.705	Volume: 339.875
Hydrophobic surface: 526.111	Hydrophilic surface: 50.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.