MMsINC Database Search


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MMsINC code: MMs01740207

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

n1c(NCc2ccccc2)c(CC=C)c(nc1C)NCc1ccccc1

InChI:

InChI=1/C22H24N4/c1-3-10-20-21(23-15-18-11-6-4-7-12-18)25-17(2)26-22(20)24-16-19-13-8-5-9-14-19/h3-9,11-14H,1,10,15-16H2,2H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4881 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -5.18943	SlogP: 5.27049	Reactive groups: 0

Topological Properties
Globularity: 0.070973	Sterimol/B1: 2.00819	Sterimol/B2: 3.09973	Sterimol/B3: 4.57047
Sterimol/B4: 9.31894	Sterimol/L: 18.5896

Surface and Volume Properties
Accessible surface: 665.745	Positive charged surface: 426.457	Negative charged surface: 239.288	Volume: 361.875
Hydrophobic surface: 580.003	Hydrophilic surface: 85.742

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.