MMsINC Database Search


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

MMsINC code: MMs03838331

Type: Neutral
Formula: C₂₁H₂₄N₅OS+

SMILES:

S(Cc1[nH]c2[n+](c1)c(cc(n2)C)C)C1=Nc2c(cccc2)C(=O)N1CC(C)C

InChI:

InChI=1/C21H23N5OS/c1-13(2)10-26-19(27)17-7-5-6-8-18(17)24-21(26)28-12-16-11-25-15(4)9-14(3)22-20(25)23-16/h5-9,11,13H,10,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7613 kcal/mol

Physical Properties
Molecular Weight: 394.523 g/mol	logS: -5.97701	SlogP: 4.06434	Reactive groups: 0

Topological Properties
Globularity: 0.0767599	Sterimol/B1: 2.25605	Sterimol/B2: 6.07134	Sterimol/B3: 6.33316
Sterimol/B4: 6.66446	Sterimol/L: 18.5147

Surface and Volume Properties
Accessible surface: 680.756	Positive charged surface: 463.83	Negative charged surface: 216.926	Volume: 379.5
Hydrophobic surface: 518.392	Hydrophilic surface: 162.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.