MMsINC Database Search


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MMsINC code: MMs01751375

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

S(CCC(C)C)c1nc(nc2c1CCC2)-c1ccccc1

InChI:

InChI=1/C18H22N2S/c1-13(2)11-12-21-18-15-9-6-10-16(15)19-17(20-18)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3297 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -6.43907	SlogP: 4.77044	Reactive groups: 0

Topological Properties
Globularity: 0.0382437	Sterimol/B1: 2.31808	Sterimol/B2: 3.90048	Sterimol/B3: 6.41154
Sterimol/B4: 6.94121	Sterimol/L: 14.5228

Surface and Volume Properties
Accessible surface: 579.255	Positive charged surface: 373.536	Negative charged surface: 200.14	Volume: 309
Hydrophobic surface: 485.906	Hydrophilic surface: 93.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.