MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00174800

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1

InChI:

InChI=1/C19H23N3O2S/c1-2-4-18(23)22-12-10-21(11-13-22)16-8-6-15(7-9-16)20-19(24)17-5-3-14-25-17/h3,5-9,14H,2,4,10-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.933 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -4.02872	SlogP: 3.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0549938	Sterimol/B1: 2.30351	Sterimol/B2: 2.90747	Sterimol/B3: 5.31892
Sterimol/B4: 5.86431	Sterimol/L: 21.455

Surface and Volume Properties
Accessible surface: 631.235	Positive charged surface: 398.569	Negative charged surface: 232.666	Volume: 343.875
Hydrophobic surface: 525.478	Hydrophilic surface: 105.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.