MMsINC Database Search


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

MMsINC code: MMs01996119

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CN1c2c(cccc2)\C(=N/O)\C1=O

InChI:

InChI=1/C22H18N2O3/c25-22-21(23-26)19-8-4-5-9-20(19)24(22)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-13,26H,14-15H2/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.085 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.33613	SlogP: 4.5235	Reactive groups: 0

Topological Properties
Globularity: 0.102396	Sterimol/B1: 3.43528	Sterimol/B2: 4.90639	Sterimol/B3: 5.23428
Sterimol/B4: 5.29439	Sterimol/L: 17.3768

Surface and Volume Properties
Accessible surface: 636.187	Positive charged surface: 356.439	Negative charged surface: 279.748	Volume: 345.625
Hydrophobic surface: 502.48	Hydrophilic surface: 133.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.