MMsINC Database Search


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MMsINC code: MMs03636154

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

s1c2c(nc1NC(=O)c1ccc(N(CC)CC)cc1)c(OC)ccc2

InChI:

InChI=1/C19H21N3O2S/c1-4-22(5-2)14-11-9-13(10-12-14)18(23)21-19-20-17-15(24-3)7-6-8-16(17)25-19/h6-12H,4-5H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.735 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.27393	SlogP: 4.4034	Reactive groups: 0

Topological Properties
Globularity: 0.0174228	Sterimol/B1: 2.09183	Sterimol/B2: 2.71367	Sterimol/B3: 4.43218
Sterimol/B4: 7.10902	Sterimol/L: 18.4807

Surface and Volume Properties
Accessible surface: 617.416	Positive charged surface: 402.227	Negative charged surface: 215.189	Volume: 341
Hydrophobic surface: 477.218	Hydrophilic surface: 140.198

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.