MMsINC Database Search


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MMsINC code: MMs01013683

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCc1ccccc1C)CC

InChI:

InChI=1/C19H22N2OS/c1-3-21-10-11-23-18-9-8-15(12-17(18)21)19(22)20-13-16-7-5-4-6-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.929 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -5.19769	SlogP: 4.12342	Reactive groups: 0

Topological Properties
Globularity: 0.0743567	Sterimol/B1: 2.57287	Sterimol/B2: 3.54947	Sterimol/B3: 4.71474
Sterimol/B4: 6.97472	Sterimol/L: 16.9316

Surface and Volume Properties
Accessible surface: 583.44	Positive charged surface: 364.618	Negative charged surface: 218.821	Volume: 326.625
Hydrophobic surface: 461.641	Hydrophilic surface: 121.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.