MMsINC Database Search


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MMsINC code: MMs03109929

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O(C)c1ccccc1CNc1nc(nc2c1cccc2)-c1cc(ccc1)C#N

InChI:

InChI=1/C23H18N4O/c1-28-21-12-5-2-8-18(21)15-25-23-19-10-3-4-11-20(19)26-22(27-23)17-9-6-7-16(13-17)14-24/h2-13H,15H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2887 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.09701	SlogP: 5.05558	Reactive groups: 0

Topological Properties
Globularity: 0.102621	Sterimol/B1: 2.39905	Sterimol/B2: 5.29725	Sterimol/B3: 7.26771
Sterimol/B4: 7.79249	Sterimol/L: 18.472

Surface and Volume Properties
Accessible surface: 663.702	Positive charged surface: 388.566	Negative charged surface: 264.572	Volume: 361.75
Hydrophobic surface: 539.284	Hydrophilic surface: 124.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.