MMsINC Database Search


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

MMsINC code: MMs01708759

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCCc2c1cccc2)C)CC(C)C

InChI:

InChI=1/C20H23N3OS/c1-13(2)12-23-20-16(14(3)21-23)11-18(25-20)19(24)22-10-6-8-15-7-4-5-9-17(15)22/h4-5,7,9,11,13H,6,8,10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.189 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -5.42656	SlogP: 4.92159	Reactive groups: 0

Topological Properties
Globularity: 0.0517001	Sterimol/B1: 2.25679	Sterimol/B2: 2.59971	Sterimol/B3: 4.41022
Sterimol/B4: 8.90294	Sterimol/L: 17.0515

Surface and Volume Properties
Accessible surface: 617.183	Positive charged surface: 390.576	Negative charged surface: 221.202	Volume: 345.25
Hydrophobic surface: 542.672	Hydrophilic surface: 74.511

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.