MMsINC Database Search


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MMsINC code: MMs03227400

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1n(ncc1)CCCC)C

InChI:

InChI=1/C20H20N6/c1-3-4-11-25-18(9-10-22-25)24-19-12-14(2)15(13-21)20-23-16-7-5-6-8-17(16)26(19)20/h5-10,12,24H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4475 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -4.77963	SlogP: 4.52048	Reactive groups: 0

Topological Properties
Globularity: 0.0957069	Sterimol/B1: 2.80809	Sterimol/B2: 4.90961	Sterimol/B3: 5.63417
Sterimol/B4: 7.8457	Sterimol/L: 16.1718

Surface and Volume Properties
Accessible surface: 610.061	Positive charged surface: 385.9	Negative charged surface: 224.161	Volume: 340.375
Hydrophobic surface: 470.632	Hydrophilic surface: 139.429

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.