MMsINC Database Search


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MMsINC code: MMs02610219

Type: Neutral
Formula: C₂₀H₂₂N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NC2CCCCC2)c1)C

InChI:

InChI=1/C20H22N4S/c1-14-22-18(11-20(23-14)24-17-6-3-2-4-7-17)15-10-16(13-21-12-15)19-8-5-9-25-19/h5,8-13,17H,2-4,6-7H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9998 kcal/mol

Physical Properties
Molecular Weight: 350.49 g/mol	logS: -5.04486	SlogP: 5.32012	Reactive groups: 0

Topological Properties
Globularity: 0.030237	Sterimol/B1: 2.09515	Sterimol/B2: 3.33929	Sterimol/B3: 3.5559
Sterimol/B4: 9.22099	Sterimol/L: 18.0509

Surface and Volume Properties
Accessible surface: 623.963	Positive charged surface: 404.019	Negative charged surface: 214.352	Volume: 345.75
Hydrophobic surface: 546.273	Hydrophilic surface: 77.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.