MMsINC Database Search


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

MMsINC code: MMs01831189

Type: Neutral
Formula: C₂₅H₂₆N₂S

SMILES:

S(C)c1nc(nc-2c1C1(CCCCC1)Cc1c-2cccc1)Cc1ccccc1

InChI:

InChI=1/C25H26N2S/c1-28-24-22-23(26-21(27-24)16-18-10-4-2-5-11-18)20-13-7-6-12-19(20)17-25(22)14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.126 kcal/mol

Physical Properties
Molecular Weight: 386.563 g/mol	logS: -8.65674	SlogP: 6.21424	Reactive groups: 0

Topological Properties
Globularity: 0.112716	Sterimol/B1: 2.53846	Sterimol/B2: 3.18959	Sterimol/B3: 4.5687
Sterimol/B4: 11.0119	Sterimol/L: 15.2912

Surface and Volume Properties
Accessible surface: 630.89	Positive charged surface: 403.34	Negative charged surface: 225.233	Volume: 386.125
Hydrophobic surface: 593.833	Hydrophilic surface: 37.057

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.