MMsINC Database Search


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MMsINC code: MMs01361175

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O(CC(=O)c1ccccc1)C(=O)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C25H19N3O3/c29-23(19-8-3-1-4-9-19)18-31-24(30)14-13-21-17-28(22-11-5-2-6-12-22)27-25(21)20-10-7-15-26-16-20/h1-17H,18H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.864 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -5.66263	SlogP: 4.3736	Reactive groups: 0

Topological Properties
Globularity: 0.00546915	Sterimol/B1: 2.61178	Sterimol/B2: 2.94725	Sterimol/B3: 6.61006
Sterimol/B4: 8.2847	Sterimol/L: 21.1264

Surface and Volume Properties
Accessible surface: 727.259	Positive charged surface: 384.002	Negative charged surface: 343.257	Volume: 392.625
Hydrophobic surface: 602.443	Hydrophilic surface: 124.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.