MMsINC Database Search


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MMsINC code: MMs02748715

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(nc(Nc2ccccc2)cc1Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4/c1-4-10-17(11-5-1)22-25-20(23-18-12-6-2-7-13-18)16-21(26-22)24-19-14-8-3-9-15-19/h1-16H,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2232 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -6.83656	SlogP: 5.6308	Reactive groups: 0

Topological Properties
Globularity: 0.0273456	Sterimol/B1: 2.14266	Sterimol/B2: 2.5628	Sterimol/B3: 3.46038
Sterimol/B4: 9.48482	Sterimol/L: 16.7369

Surface and Volume Properties
Accessible surface: 597.633	Positive charged surface: 337.601	Negative charged surface: 255.315	Volume: 338.375
Hydrophobic surface: 530.579	Hydrophilic surface: 67.054

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