MMsINC Database Search


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MMsINC code: MMs02069051

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1cnc2n(nnc2c1NCCC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C20H20N6/c1-26-20-18(24-25-26)19(22-14-23-20)21-13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7274 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -4.49935	SlogP: 3.7516	Reactive groups: 0

Topological Properties
Globularity: 0.0888193	Sterimol/B1: 3.83988	Sterimol/B2: 4.02774	Sterimol/B3: 4.33188
Sterimol/B4: 6.93531	Sterimol/L: 17.5189

Surface and Volume Properties
Accessible surface: 632.102	Positive charged surface: 415.042	Negative charged surface: 217.059	Volume: 339.125
Hydrophobic surface: 494.04	Hydrophilic surface: 138.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.