MMsINC Database Search


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MMsINC code: MMs02126783

Type: Tautomer
Formula: C₁₈H₂₂N₄S

SMILES:

S=C(NC1CCN(CC1)Cc1ccccc1)Nc1cccnc1

InChI:

InChI=1/C18H22N4S/c23-18(21-17-7-4-10-19-13-17)20-16-8-11-22(12-9-16)14-15-5-2-1-3-6-15/h1-7,10,13,16H,8-9,11-12,14H2,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5647 kcal/mol

Physical Properties
Molecular Weight: 326.468 g/mol	logS: -3.60486	SlogP: 3.299	Reactive groups: 0

Topological Properties
Globularity: 0.0632905	Sterimol/B1: 2.46475	Sterimol/B2: 3.11748	Sterimol/B3: 4.18707
Sterimol/B4: 6.9447	Sterimol/L: 17.8978

Surface and Volume Properties
Accessible surface: 589.679	Positive charged surface: 403.218	Negative charged surface: 186.46	Volume: 326.125
Hydrophobic surface: 486.756	Hydrophilic surface: 102.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02126782
MAYBRIDGE-ZINC00066436