MMsINC Database Search


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

MMsINC code: MMs00507034

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C26H22N2O2/c1-16-12-17(2)24(18(3)13-16)25(29)19-8-10-20(11-9-19)26(30)28-22-14-21-6-4-5-7-23(21)27-15-22/h4-15H,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.394 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.43798	SlogP: 5.64336	Reactive groups: 0

Topological Properties
Globularity: 0.0605999	Sterimol/B1: 2.3151	Sterimol/B2: 3.71337	Sterimol/B3: 5.50923
Sterimol/B4: 7.38154	Sterimol/L: 21.1599

Surface and Volume Properties
Accessible surface: 679.924	Positive charged surface: 389.848	Negative charged surface: 284.88	Volume: 392.75
Hydrophobic surface: 598.745	Hydrophilic surface: 81.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.