MMsINC Database Search


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

MMsINC code: MMs00353301

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)c1ccc(cc1)-c1ccccc1)/C

InChI:

InChI=1/C21H18N2O2/c1-15(19-9-5-6-10-20(19)24)22-23-21(25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14,24H,1H3,(H,23,25)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.231 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.90874	SlogP: 4.2132	Reactive groups: 0

Topological Properties
Globularity: 0.00195382	Sterimol/B1: 2.12196	Sterimol/B2: 2.16988	Sterimol/B3: 2.50474
Sterimol/B4: 6.36428	Sterimol/L: 20.6977

Surface and Volume Properties
Accessible surface: 597.453	Positive charged surface: 304.575	Negative charged surface: 282.256	Volume: 326.125
Hydrophobic surface: 511.34	Hydrophilic surface: 86.113

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.