MMsINC Database Search


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MMsINC code: MMs01447709

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

s1cccc1CN(CC(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H22N2OS/c1-23(15-19-13-8-14-25-19)16-20(24)22-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,21H,15-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5568 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -4.77137	SlogP: 4.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0974686	Sterimol/B1: 3.4594	Sterimol/B2: 4.19266	Sterimol/B3: 5.07639
Sterimol/B4: 6.21495	Sterimol/L: 17.3479

Surface and Volume Properties
Accessible surface: 634.293	Positive charged surface: 365.646	Negative charged surface: 268.647	Volume: 352.5
Hydrophobic surface: 599.616	Hydrophilic surface: 34.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01447710
ENAMINE-ZINC03446400