MMsINC Database Search


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MMsINC code: MMs00098630

Type: Neutral
Formula: C₁₈H₂₀N₄S

SMILES:

s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1ccncc1

InChI:

InChI=1/C18H20N4S/c1-3-22(4-2)16-7-5-15(6-8-16)20-18-21-17(13-23-18)14-9-11-19-12-10-14/h5-13H,3-4H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3761 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -4.19544	SlogP: 4.7949	Reactive groups: 0

Topological Properties
Globularity: 0.0187518	Sterimol/B1: 2.52013	Sterimol/B2: 2.64124	Sterimol/B3: 3.34038
Sterimol/B4: 6.63224	Sterimol/L: 18.3325

Surface and Volume Properties
Accessible surface: 580.942	Positive charged surface: 386.8	Negative charged surface: 194.142	Volume: 322.875
Hydrophobic surface: 467.273	Hydrophilic surface: 113.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.