MMsINC Database Search


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

MMsINC code: MMs01617901

Type: Neutral
Formula: C₂₃H₁₅NO₂

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)Cc1ccc(cc1)C#N

InChI:

InChI=1/C23H15NO2/c24-14-16-9-11-17(12-10-16)15-26-23(25)22-20-7-3-1-5-18(20)13-19-6-2-4-8-21(19)22/h1-13H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5484 kcal/mol

Physical Properties
Molecular Weight: 337.378 g/mol	logS: -7.6412	SlogP: 5.48808	Reactive groups: 0

Topological Properties
Globularity: 0.0912497	Sterimol/B1: 2.43498	Sterimol/B2: 4.03839	Sterimol/B3: 4.81566
Sterimol/B4: 9.63876	Sterimol/L: 15.9565

Surface and Volume Properties
Accessible surface: 607.939	Positive charged surface: 287.289	Negative charged surface: 298.507	Volume: 331.75
Hydrophobic surface: 494.514	Hydrophilic surface: 113.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.