MMsINC Database Search


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MMsINC code: MMs01935036

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCN(CC1)CC)C)-c1ccccc1C

InChI:

InChI=1/C20H24N4OS/c1-4-22-9-11-23(12-10-22)19(25)18-13-16-15(3)21-24(20(16)26-18)17-8-6-5-7-14(17)2/h5-8,13H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.842 kcal/mol

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -4.84458	SlogP: 3.48154	Reactive groups: 0

Topological Properties
Globularity: 0.0730346	Sterimol/B1: 3.55729	Sterimol/B2: 4.44988	Sterimol/B3: 4.53928
Sterimol/B4: 7.45582	Sterimol/L: 16.4496

Surface and Volume Properties
Accessible surface: 639.251	Positive charged surface: 413.9	Negative charged surface: 219.488	Volume: 358.375
Hydrophobic surface: 569.666	Hydrophilic surface: 69.585

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01935037
IBS-ZINC05252468