MMsINC Database Search


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MMsINC code: MMs01744778

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2CCCCc2c2c1nc(nc2Nc1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3237 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.61573	SlogP: 4.63066	Reactive groups: 0

Topological Properties
Globularity: 0.0309236	Sterimol/B1: 2.39748	Sterimol/B2: 2.59007	Sterimol/B3: 3.43311
Sterimol/B4: 8.78414	Sterimol/L: 16.5098

Surface and Volume Properties
Accessible surface: 564.364	Positive charged surface: 379.4	Negative charged surface: 179.729	Volume: 308.125
Hydrophobic surface: 513.276	Hydrophilic surface: 51.088

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.