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MMsINC code: MMs00705511

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)Nc1cc(C(=O)N2CCN(CC2)c2ccccc2)c(OC)cc1

InChI:

InChI=1/C23H23N3O3S/c1-29-20-10-9-17(24-22(27)21-8-5-15-30-21)16-19(20)23(28)26-13-11-25(12-14-26)18-6-3-2-4-7-18/h2-10,15-16H,11-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.363 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.12265	SlogP: 3.9714	Reactive groups: 0

Topological Properties
Globularity: 0.110442	Sterimol/B1: 2.1878	Sterimol/B2: 4.40382	Sterimol/B3: 4.82097
Sterimol/B4: 11.1034	Sterimol/L: 18.481

Surface and Volume Properties
Accessible surface: 701.516	Positive charged surface: 426.17	Negative charged surface: 275.346	Volume: 393.625
Hydrophobic surface: 618.019	Hydrophilic surface: 83.497

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.