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MMsINC code: MMs00979457

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCCN(CC)CC)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C19H23N3O2S/c1-4-22(5-2)11-10-20-18(23)16-12-14-17(25-16)13-8-6-7-9-15(13)21(3)19(14)24/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8276 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -4.50367	SlogP: 3.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0243238	Sterimol/B1: 2.2716	Sterimol/B2: 3.57929	Sterimol/B3: 5.0081
Sterimol/B4: 6.72241	Sterimol/L: 18.4406

Surface and Volume Properties
Accessible surface: 628.606	Positive charged surface: 400.984	Negative charged surface: 227.622	Volume: 345.375
Hydrophobic surface: 500.341	Hydrophilic surface: 128.265

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

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Ions/Tautomers related molecules

MMs00979458
CHEMDIV-ZINC05022374