MMsINC Database Search


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MMsINC code: MMs00525287

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1c2c(nc1N1CCN(CC1)C(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C19H19N3O2S/c1-24-16-8-4-2-6-14(16)18(23)21-10-12-22(13-11-21)19-20-15-7-3-5-9-17(15)25-19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.556 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.63284	SlogP: 3.2673	Reactive groups: 0

Topological Properties
Globularity: 0.111408	Sterimol/B1: 2.31197	Sterimol/B2: 2.50069	Sterimol/B3: 6.69327
Sterimol/B4: 6.80248	Sterimol/L: 17.1761

Surface and Volume Properties
Accessible surface: 597.376	Positive charged surface: 397.111	Negative charged surface: 200.265	Volume: 329.75
Hydrophobic surface: 527.118	Hydrophilic surface: 70.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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.