MMsINC Database Search


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

MMsINC code: MMs00915550

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

S(C(CC)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C23H23N3OS/c1-4-16(2)28-23-21-18(17-10-6-5-7-11-17)14-26(22(21)24-15-25-23)19-12-8-9-13-20(19)27-3/h5-16H,4H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.17 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -8.19818	SlogP: 5.9867	Reactive groups: 0

Topological Properties
Globularity: 0.124584	Sterimol/B1: 3.38451	Sterimol/B2: 3.99051	Sterimol/B3: 5.33906
Sterimol/B4: 8.10734	Sterimol/L: 16.7932

Surface and Volume Properties
Accessible surface: 655.647	Positive charged surface: 443.035	Negative charged surface: 207.916	Volume: 383.375
Hydrophobic surface: 556.55	Hydrophilic surface: 99.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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.