MMsINC Database Search


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

MMsINC code: MMs01384396

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O1c2c(OC1)cc1nc3c(CC(CC3)(C#N)c3ccccc3)c(c1c2)C

InChI:

InChI=1/C22H18N2O2/c1-14-16-9-20-21(26-13-25-20)10-19(16)24-18-7-8-22(12-23,11-17(14)18)15-5-3-2-4-6-15/h2-6,9-10H,7-8,11,13H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.517 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -4.93189	SlogP: 4.22214	Reactive groups: 0

Topological Properties
Globularity: 0.0326997	Sterimol/B1: 2.04656	Sterimol/B2: 3.47718	Sterimol/B3: 4.3954
Sterimol/B4: 6.93697	Sterimol/L: 18.17

Surface and Volume Properties
Accessible surface: 567.525	Positive charged surface: 329.089	Negative charged surface: 233.125	Volume: 327.875
Hydrophobic surface: 443.822	Hydrophilic surface: 123.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.