MMsINC Database Search


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MMsINC code: MMs00379639

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1N1CCOCC1)c1nc2c(cc1CC)cccc2

InChI:

InChI=1/C23H25N3O2S/c1-2-17-15-18-7-3-4-8-19(18)25-23(17)29-16-22(27)24-20-9-5-6-10-21(20)26-11-13-28-14-12-26/h3-10,15H,2,11-14,16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.542 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -6.19709	SlogP: 4.36457	Reactive groups: 0

Topological Properties
Globularity: 0.0406975	Sterimol/B1: 2.53122	Sterimol/B2: 3.15731	Sterimol/B3: 4.40197
Sterimol/B4: 9.60469	Sterimol/L: 16.9191

Surface and Volume Properties
Accessible surface: 700.371	Positive charged surface: 469.972	Negative charged surface: 225.01	Volume: 394.125
Hydrophobic surface: 584.982	Hydrophilic surface: 115.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.