MMsINC Database Search


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MMsINC code: MMs01058134

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

s1c(ccc1C(O)=O)CNCCN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H26N2O2S/c23-20(24)19-7-6-18(25-19)15-21-10-13-22-11-8-17(9-12-22)14-16-4-2-1-3-5-16/h1-7,17,21H,8-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4013 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.72379	SlogP: 3.75697	Reactive groups: 0

Topological Properties
Globularity: 0.0464037	Sterimol/B1: 2.43158	Sterimol/B2: 3.37241	Sterimol/B3: 3.76689
Sterimol/B4: 7.34765	Sterimol/L: 20.5821

Surface and Volume Properties
Accessible surface: 665.314	Positive charged surface: 432.848	Negative charged surface: 232.466	Volume: 356
Hydrophobic surface: 539.636	Hydrophilic surface: 125.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.