MMsINC Database Search


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MMsINC code: MMs01126807

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)C

InChI:

InChI=1/C20H26N2O2S/c1-15(2)22(17(4)23)14-20(24)21(12-18-8-6-5-7-9-18)13-19-11-10-16(3)25-19/h5-11,15H,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.269 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -4.04134	SlogP: 4.37502	Reactive groups: 0

Topological Properties
Globularity: 0.127737	Sterimol/B1: 2.82977	Sterimol/B2: 4.64645	Sterimol/B3: 4.94895
Sterimol/B4: 8.90835	Sterimol/L: 14.4712

Surface and Volume Properties
Accessible surface: 619.29	Positive charged surface: 374.494	Negative charged surface: 244.796	Volume: 363.875
Hydrophobic surface: 532.159	Hydrophilic surface: 87.131

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.