MMsINC Database Search


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MMsINC code: MMs00900537

Type: Neutral
Formula: C₂₆H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C26H19N3O2/c30-25(23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)28-21-14-7-13-20(17-21)26-29-24-22(31-26)15-8-16-27-24/h1-17,23H,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.05 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -8.82595	SlogP: 5.6604	Reactive groups: 0

Topological Properties
Globularity: 0.145311	Sterimol/B1: 2.54646	Sterimol/B2: 3.01072	Sterimol/B3: 6.90825
Sterimol/B4: 10.1546	Sterimol/L: 17.2787

Surface and Volume Properties
Accessible surface: 700.385	Positive charged surface: 403.054	Negative charged surface: 297.331	Volume: 391.75
Hydrophobic surface: 611.521	Hydrophilic surface: 88.864

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: 0

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Ions/Tautomers related molecules: no related molecules available.