MMsINC Database Search


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MMsINC code: MMs00660927

Type: Neutral
Formula: C₂₂H₂₅N₃OS

SMILES:

S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C22H25N3OS/c1-4-25(5-2)18-12-10-17(11-13-18)23-21(26)15-27-22-14-16(3)19-8-6-7-9-20(19)24-22/h6-14H,4-5,15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.052 kcal/mol

Physical Properties
Molecular Weight: 379.528 g/mol	logS: -6.35826	SlogP: 5.12022	Reactive groups: 0

Topological Properties
Globularity: 0.0121709	Sterimol/B1: 2.55938	Sterimol/B2: 3.30226	Sterimol/B3: 3.35615
Sterimol/B4: 6.77026	Sterimol/L: 20.455

Surface and Volume Properties
Accessible surface: 680.681	Positive charged surface: 423.79	Negative charged surface: 251.796	Volume: 379.25
Hydrophobic surface: 525.488	Hydrophilic surface: 155.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.