MMsINC Database Search


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

MMsINC code: MMs03641417

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(Cc1ccc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C22H23N3OS/c1-17-8-10-18(11-9-17)15-25(16-19-5-4-12-23-14-19)22(27)24-20-6-3-7-21(13-20)26-2/h3-14H,15-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.601 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -5.57774	SlogP: 5.33062	Reactive groups: 0

Topological Properties
Globularity: 0.10839	Sterimol/B1: 2.44303	Sterimol/B2: 3.96148	Sterimol/B3: 4.40387
Sterimol/B4: 11.0006	Sterimol/L: 16.3459

Surface and Volume Properties
Accessible surface: 644.652	Positive charged surface: 418.584	Negative charged surface: 226.067	Volume: 375.625
Hydrophobic surface: 567.372	Hydrophilic surface: 77.28

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.