MMsINC Database Search


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MMsINC code: MMs02600058

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

s1cc(c2c1ncnc2N(CC)CC)-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21N3S/c1-5-21(6-2)17-16-15(10-22-18(16)20-11-19-17)14-8-7-12(3)13(4)9-14/h7-11H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.729 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -6.81998	SlogP: 4.82134	Reactive groups: 0

Topological Properties
Globularity: 0.219337	Sterimol/B1: 2.41748	Sterimol/B2: 3.05327	Sterimol/B3: 5.32641
Sterimol/B4: 8.99674	Sterimol/L: 13.6037

Surface and Volume Properties
Accessible surface: 521.545	Positive charged surface: 321.626	Negative charged surface: 198.258	Volume: 311.375
Hydrophobic surface: 411.97	Hydrophilic surface: 109.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.