MMsINC Database Search


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

MMsINC code: MMs00964741

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C26H25N3O/c1-17-8-10-20(11-9-17)16-27-26(30)23-15-25(29-24-7-5-4-6-22(23)24)28-21-13-18(2)12-19(3)14-21/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.276 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.24079	SlogP: 6.10006	Reactive groups: 0

Topological Properties
Globularity: 0.04807	Sterimol/B1: 3.42504	Sterimol/B2: 3.57849	Sterimol/B3: 4.04491
Sterimol/B4: 10.6815	Sterimol/L: 18.4949

Surface and Volume Properties
Accessible surface: 722.483	Positive charged surface: 432.62	Negative charged surface: 285.014	Volume: 400.625
Hydrophobic surface: 646.773	Hydrophilic surface: 75.71

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.