MMsINC Database Search


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MMsINC code: MMs00633368

Type: Neutral
Formula: C₁₈H₂₂N₄OS

SMILES:

S=C(Nc1cc(ccc1OC)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4OS/c1-14-6-7-16(23-2)15(13-14)20-18(24)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.569 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -4.22379	SlogP: 2.91762	Reactive groups: 0

Topological Properties
Globularity: 0.0528993	Sterimol/B1: 1.97064	Sterimol/B2: 2.42008	Sterimol/B3: 5.06071
Sterimol/B4: 8.86647	Sterimol/L: 17.4176

Surface and Volume Properties
Accessible surface: 603.805	Positive charged surface: 436.769	Negative charged surface: 167.036	Volume: 330.375
Hydrophobic surface: 522.066	Hydrophilic surface: 81.739

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.