MMsINC Database Search


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MMsINC code: MMs00508711

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C22H18N4O2/c27-20(24-14-17-10-6-7-13-23-17)15-26-22(28)19-12-5-4-11-18(19)21(25-26)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.812 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.68861	SlogP: 2.8726	Reactive groups: 0

Topological Properties
Globularity: 0.0277797	Sterimol/B1: 2.42341	Sterimol/B2: 2.96624	Sterimol/B3: 3.49882
Sterimol/B4: 9.80741	Sterimol/L: 18.4901

Surface and Volume Properties
Accessible surface: 649.286	Positive charged surface: 391.719	Negative charged surface: 257.567	Volume: 353
Hydrophobic surface: 542.923	Hydrophilic surface: 106.363

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.