MMsINC Database Search


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MMsINC code: MMs02801395

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1c2c(nc1-c1n(nc(c1)-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H16N4/c1-3-9-16(10-4-1)20-15-21(26(25-20)17-11-5-2-6-12-17)22-23-18-13-7-8-14-19(18)24-22/h1-15H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.903 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -7.00813	SlogP: 5.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0196291	Sterimol/B1: 2.9714	Sterimol/B2: 3.01681	Sterimol/B3: 4.68346
Sterimol/B4: 7.72429	Sterimol/L: 17.2303

Surface and Volume Properties
Accessible surface: 596.964	Positive charged surface: 321.368	Negative charged surface: 275.596	Volume: 332.875
Hydrophobic surface: 555.445	Hydrophilic surface: 41.519

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.