MMsINC Database Search


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MMsINC code: MMs01015476

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(Cc1ccccc1C)c1nc2c(n1CC(=O)NCCC)cncc2

InChI:

InChI=1/C19H22N4OS/c1-3-9-21-18(24)12-23-17-11-20-10-8-16(17)22-19(23)25-13-15-7-5-4-6-14(15)2/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9044 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -5.00696	SlogP: 4.09102	Reactive groups: 0

Topological Properties
Globularity: 0.0881446	Sterimol/B1: 2.17343	Sterimol/B2: 3.33158	Sterimol/B3: 4.42588
Sterimol/B4: 11.4887	Sterimol/L: 15.7704

Surface and Volume Properties
Accessible surface: 651.884	Positive charged surface: 442.933	Negative charged surface: 208.951	Volume: 345.25
Hydrophobic surface: 528.791	Hydrophilic surface: 123.093

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: no related molecules available.