MMsINC Database Search


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MMsINC code: MMs00889805

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

s1cccc1C(=O)NCC(=O)NCCCN(CC)c1cc(ccc1)C

InChI:

InChI=1/C19H25N3O2S/c1-3-22(16-8-4-7-15(2)13-16)11-6-10-20-18(23)14-21-19(24)17-9-5-12-25-17/h4-5,7-9,12-13H,3,6,10-11,14H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3735 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -4.2349	SlogP: 2.81912	Reactive groups: 0

Topological Properties
Globularity: 0.0360852	Sterimol/B1: 2.29286	Sterimol/B2: 3.41409	Sterimol/B3: 3.89717
Sterimol/B4: 7.92762	Sterimol/L: 21.8452

Surface and Volume Properties
Accessible surface: 685.262	Positive charged surface: 412.355	Negative charged surface: 272.906	Volume: 358.875
Hydrophobic surface: 545.298	Hydrophilic surface: 139.964

Pharmacophoric Properties
Hydrogen bond donors: 2	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.