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MMsINC code: MMs01000812

Type: Neutral
Formula: C₁₉H₂₂N₆

SMILES:

[nH]1c2c(nc1CCN)cc(cc2)Cc1cc2nc([nH]c2cc1)CCN

InChI:

InChI=1/C19H22N6/c20-7-5-18-22-14-3-1-12(10-16(14)24-18)9-13-2-4-15-17(11-13)25-19(23-15)6-8-21/h1-4,10-11H,5-9,20-21H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9328 kcal/mol

Physical Properties
Molecular Weight: 334.427 g/mol	logS: -3.45708	SlogP: 2.03231	Reactive groups: 0

Topological Properties
Globularity: 0.0724799	Sterimol/B1: 2.99628	Sterimol/B2: 3.39236	Sterimol/B3: 5.05692
Sterimol/B4: 6.67875	Sterimol/L: 20.9914

Surface and Volume Properties
Accessible surface: 635.346	Positive charged surface: 476.005	Negative charged surface: 159.341	Volume: 331.25
Hydrophobic surface: 415.685	Hydrophilic surface: 219.661

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs01000815
CHEMDIV-ZINC06721286