MMsINC Database Search


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

MMsINC code: MMs00239827

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(c1ccc(Nc2ncc(cc2)C(=O)NCc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C25H21N3O2/c29-25(27-17-19-7-3-1-4-8-19)20-11-16-24(26-18-20)28-21-12-14-23(15-13-21)30-22-9-5-2-6-10-22/h1-16,18H,17H2,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.352 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -5.75506	SlogP: 5.8139	Reactive groups: 0

Topological Properties
Globularity: 0.0404126	Sterimol/B1: 2.88535	Sterimol/B2: 3.87604	Sterimol/B3: 4.81818
Sterimol/B4: 5.4236	Sterimol/L: 23.0521

Surface and Volume Properties
Accessible surface: 713.775	Positive charged surface: 420.387	Negative charged surface: 293.388	Volume: 388.375
Hydrophobic surface: 621.39	Hydrophilic surface: 92.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.