MMsINC Database Search


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MMsINC code: MMs02610197

Type: Neutral
Formula: C₂₂H₂₀N₆

SMILES:

n1c(cc(nc1C)NCc1ncc(nc1)C)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C22H20N6/c1-15-10-25-20(13-24-15)14-26-22-9-21(27-16(2)28-22)19-8-18(11-23-12-19)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.783 kcal/mol

Physical Properties
Molecular Weight: 368.444 g/mol	logS: -3.6691	SlogP: 4.49094	Reactive groups: 0

Topological Properties
Globularity: 0.0137867	Sterimol/B1: 3.55124	Sterimol/B2: 3.61098	Sterimol/B3: 3.93639
Sterimol/B4: 7.08565	Sterimol/L: 21.7821

Surface and Volume Properties
Accessible surface: 676.083	Positive charged surface: 446.56	Negative charged surface: 213.352	Volume: 367.875
Hydrophobic surface: 568.156	Hydrophilic surface: 107.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.