MMsINC Database Search


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MMsINC code: MMs00059879

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1ncccc1C)c1cc(ccc1)C(=O)Nc1ncccc1C

InChI:

InChI=1/C20H18N4O2/c1-13-6-4-10-21-17(13)23-19(25)15-8-3-9-16(12-15)20(26)24-18-14(2)7-5-11-22-18/h3-12H,1-2H3,(H,21,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4107 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.75204	SlogP: 3.59804	Reactive groups: 0

Topological Properties
Globularity: 0.00269733	Sterimol/B1: 2.10487	Sterimol/B2: 2.51218	Sterimol/B3: 3.18318
Sterimol/B4: 6.79539	Sterimol/L: 19.368

Surface and Volume Properties
Accessible surface: 620.315	Positive charged surface: 378.802	Negative charged surface: 241.512	Volume: 332.75
Hydrophobic surface: 523.846	Hydrophilic surface: 96.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.