MMsINC Database Search


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MMsINC code: MMs01306897

Type: Neutral
Formula: C₂₂H₂₅N₂S+

SMILES:

S1CCC[n+]2c1n(cc2-c1ccc(cc1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C22H25N2S/c1-22(2,3)18-12-10-17(11-13-18)20-16-24(19-8-5-4-6-9-19)21-23(20)14-7-15-25-21/h4-6,8-13,16H,7,14-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4161 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -7.9651	SlogP: 5.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0469668	Sterimol/B1: 2.20669	Sterimol/B2: 4.2019	Sterimol/B3: 4.87729
Sterimol/B4: 6.9828	Sterimol/L: 17.1824

Surface and Volume Properties
Accessible surface: 612.757	Positive charged surface: 400.815	Negative charged surface: 211.942	Volume: 359.875
Hydrophobic surface: 504.044	Hydrophilic surface: 108.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.