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MMsINC code: MMs03058772

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

s1cc(c2c1cccc2)C(N1CCNCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2OS/c1-23-16-8-6-15(7-9-16)20(22-12-10-21-11-13-22)18-14-24-19-5-3-2-4-17(18)19/h2-9,14,20-21H,10-13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.202 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -4.49082	SlogP: 4	Reactive groups: 0

Topological Properties
Globularity: 0.200357	Sterimol/B1: 2.26768	Sterimol/B2: 4.0622	Sterimol/B3: 4.58321
Sterimol/B4: 10.0687	Sterimol/L: 13.9296

Surface and Volume Properties
Accessible surface: 574.52	Positive charged surface: 392.896	Negative charged surface: 177.644	Volume: 333.875
Hydrophobic surface: 532.164	Hydrophilic surface: 42.356

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

MMs03058773
PUBCHEM-ZINC03726774