MMsINC Database Search


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

MMsINC code: MMs00752096

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

Oc1c(cc2c(cccc2)c1\C=N\c1cc(ccc1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C25H20N2O2/c1-17-8-7-12-20(14-17)26-16-23-21-13-6-5-9-18(21)15-22(24(23)28)25(29)27-19-10-3-2-4-11-19/h2-16,28H,1H3,(H,27,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.18 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -7.26946	SlogP: 5.85672	Reactive groups: 0

Topological Properties
Globularity: 0.0266836	Sterimol/B1: 2.42336	Sterimol/B2: 2.45441	Sterimol/B3: 4.43316
Sterimol/B4: 11.163	Sterimol/L: 18.5532

Surface and Volume Properties
Accessible surface: 674.518	Positive charged surface: 377.615	Negative charged surface: 286.477	Volume: 376.75
Hydrophobic surface: 603.613	Hydrophilic surface: 70.905

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.