MMsINC Database Search


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

MMsINC code: MMs00318275

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

s1cccc1CN(C(=O)CCN1CCc2c1cccc2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C22H29N3O2S/c1-22(2,3)23-20(26)16-25(15-18-8-6-14-28-18)21(27)11-13-24-12-10-17-7-4-5-9-19(17)24/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.294 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -4.17343	SlogP: 3.71057	Reactive groups: 0

Topological Properties
Globularity: 0.0520959	Sterimol/B1: 3.37499	Sterimol/B2: 3.38939	Sterimol/B3: 3.40043
Sterimol/B4: 9.33857	Sterimol/L: 17.6171

Surface and Volume Properties
Accessible surface: 661.346	Positive charged surface: 418.822	Negative charged surface: 242.524	Volume: 400.125
Hydrophobic surface: 530.522	Hydrophilic surface: 130.824

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.