MMsINC Database Search


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MMsINC code: MMs00432456

Type: Neutral
Formula: C₂₄H₂₀N₄O

SMILES:

O(C)c1ccccc1\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20N4O/c1-29-23-15-9-8-14-20(23)17-25-28-24-26-21(18-10-4-2-5-11-18)16-22(27-24)19-12-6-3-7-13-19/h2-17H,1H3,(H,26,27,28)/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.118 kcal/mol

Physical Properties
Molecular Weight: 380.451 g/mol	logS: -7.35225	SlogP: 5.2652	Reactive groups: 0

Topological Properties
Globularity: 0.00177062	Sterimol/B1: 2.37214	Sterimol/B2: 2.37696	Sterimol/B3: 6.0584
Sterimol/B4: 7.36041	Sterimol/L: 18.6331

Surface and Volume Properties
Accessible surface: 659.297	Positive charged surface: 377.9	Negative charged surface: 269.45	Volume: 379.875
Hydrophobic surface: 572.789	Hydrophilic surface: 86.508

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.