MMsINC Database Search


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

MMsINC code: MMs01015423

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

S(Cc1cc(OC)ccc1)c1nc2c(n1Cc1ccc(cc1)C)cncc2

InChI:

InChI=1/C22H21N3OS/c1-16-6-8-17(9-7-16)14-25-21-13-23-11-10-20(21)24-22(25)27-15-18-4-3-5-19(12-18)26-2/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1625 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.12369	SlogP: 5.62172	Reactive groups: 0

Topological Properties
Globularity: 0.0759419	Sterimol/B1: 2.24015	Sterimol/B2: 2.86533	Sterimol/B3: 4.83877
Sterimol/B4: 11.1086	Sterimol/L: 17.0003

Surface and Volume Properties
Accessible surface: 663.363	Positive charged surface: 445.929	Negative charged surface: 217.434	Volume: 368.5
Hydrophobic surface: 581.537	Hydrophilic surface: 81.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.