MMsINC Database Search


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MMsINC code: MMs03106771

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

n1cnc2c(cc(cc2)-c2ccccc2C#N)c1NCc1ccccc1

InChI:

InChI=1/C22H16N4/c23-13-18-8-4-5-9-19(18)17-10-11-21-20(12-17)22(26-15-25-21)24-14-16-6-2-1-3-7-16/h1-12,15H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2329 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -6.78735	SlogP: 5.04698	Reactive groups: 0

Topological Properties
Globularity: 0.0851214	Sterimol/B1: 3.34703	Sterimol/B2: 3.75432	Sterimol/B3: 3.97454
Sterimol/B4: 9.35911	Sterimol/L: 14.3066

Surface and Volume Properties
Accessible surface: 607.246	Positive charged surface: 347.072	Negative charged surface: 252.011	Volume: 333.625
Hydrophobic surface: 464.232	Hydrophilic surface: 143.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.