MMsINC Database Search


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MMsINC code: MMs01063318

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

s1cccc1CNC(=O)C1CCN(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H22N4OS/c1-13-4-5-16-17(11-13)22-19(21-16)23-8-6-14(7-9-23)18(24)20-12-15-3-2-10-25-15/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1928 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -4.86365	SlogP: 3.73202	Reactive groups: 0

Topological Properties
Globularity: 0.0318766	Sterimol/B1: 3.03692	Sterimol/B2: 4.03888	Sterimol/B3: 4.42651
Sterimol/B4: 4.53055	Sterimol/L: 20.556

Surface and Volume Properties
Accessible surface: 643.9	Positive charged surface: 403.911	Negative charged surface: 239.989	Volume: 341.25
Hydrophobic surface: 542.359	Hydrophilic surface: 101.541

Pharmacophoric Properties
Hydrogen bond donors: 3	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.