MMsINC Database Search


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MMsINC code: MMs00591214

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2CCCCc2c2c1ncnc2Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H19N3OS/c1-2-22-13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h7-11H,2-6H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7386 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.95065	SlogP: 4.71234	Reactive groups: 0

Topological Properties
Globularity: 0.0262941	Sterimol/B1: 2.95105	Sterimol/B2: 3.23764	Sterimol/B3: 4.0567
Sterimol/B4: 6.02279	Sterimol/L: 17.455

Surface and Volume Properties
Accessible surface: 575.068	Positive charged surface: 386.027	Negative charged surface: 183.095	Volume: 309.625
Hydrophobic surface: 473.613	Hydrophilic surface: 101.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.