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MMsINC code: MMs03051884

Type: Neutral
Formula: C₂₂H₂₆N₂OS

SMILES:

s1cc(c2c1cccc2)C(N1CCCNCC1)c1ccccc1OCC

InChI:

InChI=1/C22H26N2OS/c1-2-25-20-10-5-3-9-18(20)22(24-14-7-12-23-13-15-24)19-16-26-21-11-6-4-8-17(19)21/h3-6,8-11,16,22-23H,2,7,12-15H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.628 kcal/mol

Physical Properties
Molecular Weight: 366.529 g/mol	logS: -5.0198	SlogP: 4.7802	Reactive groups: 0

Topological Properties
Globularity: 0.33298	Sterimol/B1: 2.21441	Sterimol/B2: 5.77437	Sterimol/B3: 6.37563
Sterimol/B4: 6.83947	Sterimol/L: 14.4181

Surface and Volume Properties
Accessible surface: 579.399	Positive charged surface: 372.316	Negative charged surface: 203.68	Volume: 366.125
Hydrophobic surface: 543.82	Hydrophilic surface: 35.579

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

MMs03051885
PUBCHEM-ZINC03706690