MMsINC Database Search


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MMsINC code: MMs00353518

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O=C/1N(N=C(\C\1=N\Nc1ccc(cc1)C(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18N4O2/c1-16(28)17-12-14-19(15-13-17)24-25-22-21(18-8-4-2-5-9-18)26-27(23(22)29)20-10-6-3-7-11-20/h2-15,24H,1H3/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.554 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -6.1953	SlogP: 4.1082	Reactive groups: 0

Topological Properties
Globularity: 0.00173655	Sterimol/B1: 2.37475	Sterimol/B2: 2.37536	Sterimol/B3: 5.39012
Sterimol/B4: 8.15605	Sterimol/L: 19.1241

Surface and Volume Properties
Accessible surface: 651.7	Positive charged surface: 336.21	Negative charged surface: 315.49	Volume: 369.625
Hydrophobic surface: 550.718	Hydrophilic surface: 100.982

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.