MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03144488

Type: Neutral
Formula: C₁₈H₂₄N₄OS

SMILES:

S(CC1OC(NC1)c1ccc(N(C)C)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H24N4OS/c1-12-9-13(2)21-18(20-12)24-11-16-10-19-17(23-16)14-5-7-15(8-6-14)22(3)4/h5-9,16-17,19H,10-11H2,1-4H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0611 kcal/mol

Physical Properties
Molecular Weight: 344.483 g/mol	logS: -4.17212	SlogP: 3.03424	Reactive groups: 0

Topological Properties
Globularity: 0.0454051	Sterimol/B1: 3.24423	Sterimol/B2: 3.5019	Sterimol/B3: 4.06555
Sterimol/B4: 7.07199	Sterimol/L: 18.723

Surface and Volume Properties
Accessible surface: 651.458	Positive charged surface: 471.519	Negative charged surface: 179.939	Volume: 341.875
Hydrophobic surface: 557.978	Hydrophilic surface: 93.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules: no related molecules available.