MMsINC Database Search


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MMsINC code: MMs03327150

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(N\N=C(/C)\c1ccccc1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H18N4O/c1-15(16-8-3-2-4-9-16)23-26-22(27)21-14-20(24-25-21)19-13-7-11-17-10-5-6-12-18(17)19/h2-14H,1H3,(H,24,25)(H,26,27)/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.175 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.70633	SlogP: 4.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0266921	Sterimol/B1: 2.231	Sterimol/B2: 2.77736	Sterimol/B3: 4.00379
Sterimol/B4: 7.3167	Sterimol/L: 17.4487

Surface and Volume Properties
Accessible surface: 627.322	Positive charged surface: 329.817	Negative charged surface: 287.198	Volume: 346
Hydrophobic surface: 523.572	Hydrophilic surface: 103.75

Pharmacophoric Properties
Hydrogen bond donors: 3	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.