MMsINC Database Search


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

MMsINC code: MMs01389104

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(CC(=O)NCc1ccccc1)c1ccccc1C(=O)c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C25H21N3O3/c29-24(26-15-19-9-3-1-4-10-19)18-31-23-14-8-7-13-22(23)25(30)20-16-27-28(17-20)21-11-5-2-6-12-21/h1-14,16-17H,15,18H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.058 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -5.60245	SlogP: 4.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0684758	Sterimol/B1: 3.38589	Sterimol/B2: 4.44175	Sterimol/B3: 4.67265
Sterimol/B4: 10.0804	Sterimol/L: 18.4565

Surface and Volume Properties
Accessible surface: 732.4	Positive charged surface: 405.088	Negative charged surface: 327.313	Volume: 400.5
Hydrophobic surface: 617.419	Hydrophilic surface: 114.981

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.