MMsINC Database Search


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MMsINC code: MMs00235698

Type: Neutral
Formula: C₂₁H₂₄N₄OS

SMILES:

S=C(Nc1ccccc1OCC)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H24N4OS/c1-2-26-19-10-6-5-9-18(19)24-21(27)25-13-11-15(12-14-25)20-22-16-7-3-4-8-17(16)23-20/h3-10,15H,2,11-14H2,1H3,(H,22,23)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.61 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -5.6612	SlogP: 4.538	Reactive groups: 0

Topological Properties
Globularity: 0.0687949	Sterimol/B1: 1.969	Sterimol/B2: 3.84892	Sterimol/B3: 5.03571
Sterimol/B4: 8.81927	Sterimol/L: 19.0976

Surface and Volume Properties
Accessible surface: 673.693	Positive charged surface: 434.253	Negative charged surface: 239.44	Volume: 370
Hydrophobic surface: 554.281	Hydrophilic surface: 119.412

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.