MMsINC Database Search


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MMsINC code: MMs02613447

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9277 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.0924	SlogP: 4.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0135433	Sterimol/B1: 2.55415	Sterimol/B2: 3.26396	Sterimol/B3: 3.99642
Sterimol/B4: 8.90125	Sterimol/L: 18.6964

Surface and Volume Properties
Accessible surface: 618.617	Positive charged surface: 389.183	Negative charged surface: 218.072	Volume: 347.625
Hydrophobic surface: 541.78	Hydrophilic surface: 76.837

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.