MMsINC Database Search


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

MMsINC code: MMs03676224

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

OC(C(=O)N\N=C(/c1ccccc1)\c1ncccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H21N3O2/c30-25(26(31,21-14-6-2-7-15-21)22-16-8-3-9-17-22)29-28-24(20-12-4-1-5-13-20)23-18-10-11-19-27-23/h1-19,31H,(H,29,30)/b28-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.257 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.06499	SlogP: 4.1978	Reactive groups: 0

Topological Properties
Globularity: 0.222909	Sterimol/B1: 3.03108	Sterimol/B2: 5.36502	Sterimol/B3: 5.81918
Sterimol/B4: 8.90865	Sterimol/L: 16.3034

Surface and Volume Properties
Accessible surface: 688.68	Positive charged surface: 382.267	Negative charged surface: 306.413	Volume: 399.25
Hydrophobic surface: 633.934	Hydrophilic surface: 54.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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.