MMsINC Database Search


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

MMsINC code: MMs01804952

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1ccccc1C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C21H16N2O2/c24-19-13-7-5-11-17(19)20-22-18-12-6-4-10-16(18)21(25)23(20)14-15-8-2-1-3-9-15/h1-13,24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7027 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.25931	SlogP: 4.3929	Reactive groups: 0

Topological Properties
Globularity: 0.19815	Sterimol/B1: 2.6033	Sterimol/B2: 2.91883	Sterimol/B3: 5.35763
Sterimol/B4: 8.59491	Sterimol/L: 13.4255

Surface and Volume Properties
Accessible surface: 549.097	Positive charged surface: 306.056	Negative charged surface: 243.04	Volume: 315.375
Hydrophobic surface: 479.43	Hydrophilic surface: 69.667

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.