MMsINC Database Search


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MMsINC code: MMs01029546

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C20H24N2OS/c1-15(8-9-16-6-4-3-5-7-16)21-20(23)17-10-11-19-18(14-17)22(2)12-13-24-19/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.965 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -4.98701	SlogP: 3.97957	Reactive groups: 0

Topological Properties
Globularity: 0.0643642	Sterimol/B1: 2.1771	Sterimol/B2: 2.45442	Sterimol/B3: 5.33631
Sterimol/B4: 7.8654	Sterimol/L: 18.1518

Surface and Volume Properties
Accessible surface: 618.401	Positive charged surface: 405.062	Negative charged surface: 213.34	Volume: 344.125
Hydrophobic surface: 515.983	Hydrophilic surface: 102.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.