MMsINC Database Search


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MMsINC code: MMs00637753

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.046 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.96111	SlogP: 4.9988	Reactive groups: 0

Topological Properties
Globularity: 0.0149573	Sterimol/B1: 2.5582	Sterimol/B2: 3.04436	Sterimol/B3: 6.30843
Sterimol/B4: 7.55524	Sterimol/L: 17.2476

Surface and Volume Properties
Accessible surface: 618.787	Positive charged surface: 344.095	Negative charged surface: 263.878	Volume: 345.375
Hydrophobic surface: 526.591	Hydrophilic surface: 92.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.