MMsINC Database Search


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MMsINC code: MMs03797753

Type: Neutral
Formula: C₂₁H₃₉N₃O₂S

SMILES:

S1CC(NC12CCN(CC2)C(=O)CC(CC(C)(C)C)C)C(=O)NCC(C)C

InChI:

InChI=1/C21H39N3O2S/c1-15(2)13-22-19(26)17-14-27-21(23-17)7-9-24(10-8-21)18(25)11-16(3)12-20(4,5)6/h15-17,23H,7-14H2,1-6H3,(H,22,26)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0139 kcal/mol

Physical Properties
Molecular Weight: 397.628 g/mol	logS: -5.37689	SlogP: 3.2447	Reactive groups: 0

Topological Properties
Globularity: 0.0428053	Sterimol/B1: 2.20829	Sterimol/B2: 3.86164	Sterimol/B3: 3.87056
Sterimol/B4: 7.1385	Sterimol/L: 21.936

Surface and Volume Properties
Accessible surface: 715.756	Positive charged surface: 519.036	Negative charged surface: 196.721	Volume: 411.5
Hydrophobic surface: 514.409	Hydrophilic surface: 201.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.