MMsINC Database Search


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

MMsINC code: MMs00713972

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1cccc1C(=O)NCCCc1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C23H23N3OS/c1-17-8-2-3-9-18(17)16-26-20-11-5-4-10-19(20)25-22(26)13-6-14-24-23(27)21-12-7-15-28-21/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.227 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -5.75617	SlogP: 5.08349	Reactive groups: 0

Topological Properties
Globularity: 0.077029	Sterimol/B1: 2.19039	Sterimol/B2: 5.43859	Sterimol/B3: 5.56887
Sterimol/B4: 7.01493	Sterimol/L: 17.8711

Surface and Volume Properties
Accessible surface: 665.654	Positive charged surface: 358.567	Negative charged surface: 307.088	Volume: 381.625
Hydrophobic surface: 585.25	Hydrophilic surface: 80.404

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.