MMsINC Database Search


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MMsINC code: MMs01259622

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

s1c2ncnc(N3CCN(CC3)c3ccccc3OCC)c2c(C)c1C

InChI:

InChI=1/C20H24N4OS/c1-4-25-17-8-6-5-7-16(17)23-9-11-24(12-10-23)19-18-14(2)15(3)26-20(18)22-13-21-19/h5-8,13H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.926 kcal/mol

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -5.51338	SlogP: 4.03344	Reactive groups: 0

Topological Properties
Globularity: 0.0451986	Sterimol/B1: 3.53051	Sterimol/B2: 3.55782	Sterimol/B3: 3.61476
Sterimol/B4: 8.54284	Sterimol/L: 16.8004

Surface and Volume Properties
Accessible surface: 634.928	Positive charged surface: 432.912	Negative charged surface: 198.109	Volume: 359.875
Hydrophobic surface: 523.349	Hydrophilic surface: 111.579

Pharmacophoric Properties
Hydrogen bond donors: 0	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.