MMsINC Database Search


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MMsINC code: MMs01718885

Type: Neutral
Formula: C₁₉H₂₂N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2NC(CC)C)-c1cccnc1

InChI:

InChI=1/C19H22N4S/c1-3-12(2)21-18-16-14-8-4-5-9-15(14)24-19(16)23-17(22-18)13-7-6-10-20-11-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0935 kcal/mol

Physical Properties
Molecular Weight: 338.479 g/mol	logS: -6.03291	SlogP: 4.84244	Reactive groups: 0

Topological Properties
Globularity: 0.0732066	Sterimol/B1: 2.12667	Sterimol/B2: 2.65059	Sterimol/B3: 5.47972
Sterimol/B4: 9.31044	Sterimol/L: 16.1459

Surface and Volume Properties
Accessible surface: 592.473	Positive charged surface: 404.045	Negative charged surface: 176.105	Volume: 332
Hydrophobic surface: 502.558	Hydrophilic surface: 89.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.