MMsINC Database Search


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MMsINC code: MMs01901373

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1c(nc(N\N=C(/C)\c2ccccc2)c(CC=C)c1C)-c1ccccc1

InChI:

InChI=1/C22H22N4/c1-4-11-20-17(3)23-21(19-14-9-6-10-15-19)24-22(20)26-25-16(2)18-12-7-5-8-13-18/h4-10,12-15H,1,11H2,2-3H3,(H,23,24,26)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9569 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -6.6844	SlogP: 5.01659	Reactive groups: 0

Topological Properties
Globularity: 0.0297585	Sterimol/B1: 2.53249	Sterimol/B2: 4.14422	Sterimol/B3: 4.19422
Sterimol/B4: 9.84324	Sterimol/L: 15.647

Surface and Volume Properties
Accessible surface: 633.936	Positive charged surface: 355.884	Negative charged surface: 272.46	Volume: 357.875
Hydrophobic surface: 549.786	Hydrophilic surface: 84.15

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.