MMsINC Database Search


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MMsINC code: MMs00917762

Type: Neutral
Formula: C₂₀H₂₆N₆

SMILES:

[nH]1nc(N)c2c1nc(nc2-c1ccc(cc1)C(C)C)N1CCCCCC1

InChI:

InChI=1/C20H26N6/c1-13(2)14-7-9-15(10-8-14)17-16-18(21)24-25-19(16)23-20(22-17)26-11-5-3-4-6-12-26/h7-10,13H,3-6,11-12H2,1-2H3,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.011 kcal/mol

Physical Properties
Molecular Weight: 350.47 g/mol	logS: -6.75171	SlogP: 4.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0485202	Sterimol/B1: 2.36711	Sterimol/B2: 2.63191	Sterimol/B3: 3.98578
Sterimol/B4: 9.21593	Sterimol/L: 16.9548

Surface and Volume Properties
Accessible surface: 621.169	Positive charged surface: 465.369	Negative charged surface: 148.602	Volume: 350.75
Hydrophobic surface: 438.9	Hydrophilic surface: 182.269

Pharmacophoric Properties
Hydrogen bond donors: 4	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.