MMsINC Database Search


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

MMsINC code: MMs00723969

Type: Neutral
Formula: C₂₄H₂₃N₃OS

SMILES:

S(C)c1ccc(cc1)C(Nc1nccc(c1)C)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C24H23N3OS/c1-15-12-13-25-21(14-15)27-22(17-6-9-19(29-3)10-7-17)20-11-8-18-5-4-16(2)26-23(18)24(20)28/h4-14,22,28H,1-3H3,(H,25,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.786 kcal/mol

Physical Properties
Molecular Weight: 401.534 g/mol	logS: -5.80556	SlogP: 5.97114	Reactive groups: 0

Topological Properties
Globularity: 0.199319	Sterimol/B1: 3.30676	Sterimol/B2: 3.76113	Sterimol/B3: 6.04795
Sterimol/B4: 10.8721	Sterimol/L: 15.6563

Surface and Volume Properties
Accessible surface: 686.531	Positive charged surface: 406.535	Negative charged surface: 274.993	Volume: 393.25
Hydrophobic surface: 570.896	Hydrophilic surface: 115.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.