MMsINC Database Search


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MMsINC code: MMs02033221

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n1c(Nc2cc(ccc2)C)c2c(nc1NCCc1ccccc1)n(nc2)C

InChI:

InChI=1/C21H22N6/c1-15-7-6-10-17(13-15)24-19-18-14-23-27(2)20(18)26-21(25-19)22-12-11-16-8-4-3-5-9-16/h3-10,13-14H,11-12H2,1-2H3,(H2,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7213 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -5.86204	SlogP: 4.42909	Reactive groups: 0

Topological Properties
Globularity: 0.0678593	Sterimol/B1: 2.28559	Sterimol/B2: 3.08857	Sterimol/B3: 4.1936
Sterimol/B4: 10.6342	Sterimol/L: 16.6861

Surface and Volume Properties
Accessible surface: 636.587	Positive charged surface: 442.455	Negative charged surface: 188.269	Volume: 358.5
Hydrophobic surface: 551.689	Hydrophilic surface: 84.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.