MMsINC Database Search


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

MMsINC code: MMs01247935

Type: Neutral
Formula: C₂₆H₁₉N₃O

SMILES:

O(c1ccc(cc1)Cc1ccccc1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C26H19N3O/c1-2-7-19(8-3-1)17-20-12-14-22(15-13-20)30-26-23-10-4-5-11-24(23)28-25(29-26)21-9-6-16-27-18-21/h1-16,18H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8267 kcal/mol

Physical Properties
Molecular Weight: 389.458 g/mol	logS: -7.77229	SlogP: 6.07487	Reactive groups: 0

Topological Properties
Globularity: 0.0668646	Sterimol/B1: 3.49167	Sterimol/B2: 4.31638	Sterimol/B3: 5.76558
Sterimol/B4: 6.1563	Sterimol/L: 16.6846

Surface and Volume Properties
Accessible surface: 642.316	Positive charged surface: 396.199	Negative charged surface: 235.196	Volume: 387.5
Hydrophobic surface: 597.057	Hydrophilic surface: 45.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.