MMsINC Database Search


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MMsINC code: MMs01360579

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

s1c2c(nc1CCC(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C19H20N4OS/c24-19(9-8-18-21-15-5-1-2-6-16(15)25-18)23-13-11-22(12-14-23)17-7-3-4-10-20-17/h1-7,10H,8-9,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.516 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -2.80905	SlogP: 2.97267	Reactive groups: 0

Topological Properties
Globularity: 0.0463853	Sterimol/B1: 2.84467	Sterimol/B2: 3.67577	Sterimol/B3: 4.85682
Sterimol/B4: 5.87004	Sterimol/L: 19.2698

Surface and Volume Properties
Accessible surface: 623.218	Positive charged surface: 415.999	Negative charged surface: 207.219	Volume: 335.5
Hydrophobic surface: 551.089	Hydrophilic surface: 72.129

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: no related molecules available.