MMsINC Database Search


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MMsINC code: MMs01373935

Type: Neutral
Formula: C₁₈H₂₂N₂OS

SMILES:

S=C(Nc1ccc(cc1C)C)N(Cc1ccccc1)CCO

InChI:

InChI=1/C18H22N2OS/c1-14-8-9-17(15(2)12-14)19-18(22)20(10-11-21)13-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.837 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -4.97553	SlogP: 3.76114	Reactive groups: 0

Topological Properties
Globularity: 0.0570874	Sterimol/B1: 3.12208	Sterimol/B2: 3.62036	Sterimol/B3: 3.72893
Sterimol/B4: 7.53055	Sterimol/L: 15.6008

Surface and Volume Properties
Accessible surface: 564.337	Positive charged surface: 351.449	Negative charged surface: 212.888	Volume: 319.75
Hydrophobic surface: 473.562	Hydrophilic surface: 90.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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.