MMsINC Database Search


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MMsINC code: MMs00253184

Type: Neutral
Formula: C₂₂H₂₅N₃OS

SMILES:

S(CC(=O)N1CC(CCC1)C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H25N3OS/c1-17-8-7-13-24(14-17)21(26)16-27-22-23-19-11-5-6-12-20(19)25(22)15-18-9-3-2-4-10-18/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0637 kcal/mol

Physical Properties
Molecular Weight: 379.528 g/mol	logS: -6.11213	SlogP: 4.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0570569	Sterimol/B1: 3.67027	Sterimol/B2: 3.82289	Sterimol/B3: 4.58987
Sterimol/B4: 7.68695	Sterimol/L: 16.8914

Surface and Volume Properties
Accessible surface: 668.317	Positive charged surface: 431.763	Negative charged surface: 236.554	Volume: 380
Hydrophobic surface: 560.985	Hydrophilic surface: 107.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.