MMsINC Database Search


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

MMsINC code: MMs00640927

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22N2O3/c1-29-23-13-12-18(14-24(23)30-2)22-15-20(19-10-6-7-11-21(19)27-22)25(28)26-16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.168 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.38339	SlogP: 5.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0371191	Sterimol/B1: 2.36076	Sterimol/B2: 3.61683	Sterimol/B3: 3.73864
Sterimol/B4: 13.3532	Sterimol/L: 16.7652

Surface and Volume Properties
Accessible surface: 705.62	Positive charged surface: 450.817	Negative charged surface: 243.141	Volume: 389
Hydrophobic surface: 634.081	Hydrophilic surface: 71.539

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.