MMsINC Database Search


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MMsINC code: MMs01232963

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1c(NCc2ccccc2)c2c(nc1Nc1ccccc1C)cccc2

InChI:

InChI=1/C22H20N4/c1-16-9-5-7-13-19(16)24-22-25-20-14-8-6-12-18(20)21(26-22)23-15-17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4753 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -6.39257	SlogP: 5.56032	Reactive groups: 0

Topological Properties
Globularity: 0.0438353	Sterimol/B1: 2.196	Sterimol/B2: 2.77551	Sterimol/B3: 4.4423
Sterimol/B4: 10.1843	Sterimol/L: 18.3586

Surface and Volume Properties
Accessible surface: 639.374	Positive charged surface: 376.404	Negative charged surface: 257.415	Volume: 343.375
Hydrophobic surface: 580.177	Hydrophilic surface: 59.197

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.