MMsINC Database Search


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MMsINC code: MMs03568726

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

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

InChI:

InChI=1/C22H18N4O/c1-15(18-13-7-11-16-8-5-6-12-19(16)18)23-26-22(27)21-14-20(24-25-21)17-9-3-2-4-10-17/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)=115.106 kcal/mol

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

Topological Properties
Globularity: 0.0787264	Sterimol/B1: 2.22976	Sterimol/B2: 4.74485	Sterimol/B3: 4.9041
Sterimol/B4: 7.99594	Sterimol/L: 17.518

Surface and Volume Properties
Accessible surface: 629.787	Positive charged surface: 334.594	Negative charged surface: 287.487	Volume: 346.875
Hydrophobic surface: 515.646	Hydrophilic surface: 114.141

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.