MMsINC Database Search


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MMsINC code: MMs01122611

Type: Neutral
Formula: C₁₈H₂₄N₄OS

SMILES:

s1nc(nc1N1CC(CCC1)C(=O)NC(C)C)Cc1ccccc1

InChI:

InChI=1/C18H24N4OS/c1-13(2)19-17(23)15-9-6-10-22(12-15)18-20-16(21-24-18)11-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.586 kcal/mol

Physical Properties
Molecular Weight: 344.483 g/mol	logS: -4.0211	SlogP: 2.86987	Reactive groups: 0

Topological Properties
Globularity: 0.0838053	Sterimol/B1: 2.79824	Sterimol/B2: 3.16391	Sterimol/B3: 5.54307
Sterimol/B4: 7.61631	Sterimol/L: 16.3748

Surface and Volume Properties
Accessible surface: 629.703	Positive charged surface: 451.591	Negative charged surface: 178.112	Volume: 338.375
Hydrophobic surface: 513.819	Hydrophilic surface: 115.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.