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MMsINC code: MMs01065369

Type: Neutral
Formula: C₂₀H₂₆N₄OS

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCCN1CCCCC1

InChI:

InChI=1/C20H26N4OS/c1-26-20-22-15-17(18(23-20)16-9-4-2-5-10-16)19(25)21-11-8-14-24-12-6-3-7-13-24/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8461 kcal/mol

Physical Properties
Molecular Weight: 370.521 g/mol	logS: -5.306	SlogP: 3.4713	Reactive groups: 0

Topological Properties
Globularity: 0.0346303	Sterimol/B1: 2.30109	Sterimol/B2: 3.14285	Sterimol/B3: 3.38088
Sterimol/B4: 11.5865	Sterimol/L: 17.9373

Surface and Volume Properties
Accessible surface: 676.845	Positive charged surface: 480.058	Negative charged surface: 194.73	Volume: 368.125
Hydrophobic surface: 581.226	Hydrophilic surface: 95.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01065370
CHEMDIV-ZINC06938209