MMsINC Database Search


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

MMsINC code: MMs00915575

Type: Neutral
Formula: C₂₄H₂₅N₃OS

SMILES:

S(C(CC)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C24H25N3OS/c1-4-17(3)29-24-22-21(18-9-7-6-8-10-18)15-27(23(22)25-16-26-24)19-11-13-20(14-12-19)28-5-2/h6-17H,4-5H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.977 kcal/mol

Physical Properties
Molecular Weight: 403.55 g/mol	logS: -8.52539	SlogP: 6.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0430953	Sterimol/B1: 2.34327	Sterimol/B2: 4.22277	Sterimol/B3: 4.91293
Sterimol/B4: 7.55734	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 701.236	Positive charged surface: 459.26	Negative charged surface: 236.835	Volume: 401
Hydrophobic surface: 568.652	Hydrophilic surface: 132.584

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.