MMsINC Database Search


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MMsINC code: MMs01686224

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1c2c(nc1N(C(=O)c1ccccc1OCC)CCCC)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-3-5-14-22(20-21-16-11-7-9-13-18(16)25-20)19(23)15-10-6-8-12-17(15)24-4-2/h6-13H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2764 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.95752	SlogP: 5.1419	Reactive groups: 0

Topological Properties
Globularity: 0.187177	Sterimol/B1: 2.11755	Sterimol/B2: 2.46651	Sterimol/B3: 6.94416
Sterimol/B4: 9.59419	Sterimol/L: 16.0497

Surface and Volume Properties
Accessible surface: 634.188	Positive charged surface: 397.985	Negative charged surface: 236.203	Volume: 346.375
Hydrophobic surface: 539.425	Hydrophilic surface: 94.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.