MMsINC Database Search


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MMsINC code: MMs01453702

Type: Neutral
Formula: C₁₈H₂₂N₄S

SMILES:

s1c2nc(nc(NC(C(C)C)C)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C18H22N4S/c1-10(2)12(4)20-17-15-11(3)13(5)23-18(15)22-16(21-17)14-7-6-8-19-9-14/h6-10,12H,1-5H3,(H,20,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2636 kcal/mol

Physical Properties
Molecular Weight: 326.468 g/mol	logS: -5.61973	SlogP: 4.82654	Reactive groups: 0

Topological Properties
Globularity: 0.0829396	Sterimol/B1: 3.6015	Sterimol/B2: 4.00964	Sterimol/B3: 5.42955
Sterimol/B4: 7.99926	Sterimol/L: 13.9873

Surface and Volume Properties
Accessible surface: 579.349	Positive charged surface: 360.013	Negative charged surface: 208.657	Volume: 324.125
Hydrophobic surface: 474.658	Hydrophilic surface: 104.691

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.