MMsINC Database Search


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MMsINC code: MMs00913925

Type: Ionized
Formula: C₂₁H₂₅N₄OS+

SMILES:

s1cccc1C(=O)Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1

InChI:

InChI=1/C21H24N4OS/c1-3-24-8-10-25(11-9-24)20-13-15(2)17-14-16(6-7-18(17)23-20)22-21(26)19-5-4-12-27-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4816 kcal/mol

Physical Properties
Molecular Weight: 381.524 g/mol	logS: -4.81222	SlogP: 2.58182	Reactive groups: 0

Topological Properties
Globularity: 0.0351352	Sterimol/B1: 2.10018	Sterimol/B2: 3.5173	Sterimol/B3: 5.36862
Sterimol/B4: 6.25607	Sterimol/L: 21.2179

Surface and Volume Properties
Accessible surface: 669.464	Positive charged surface: 430.902	Negative charged surface: 233.897	Volume: 374.25
Hydrophobic surface: 553.652	Hydrophilic surface: 115.812

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

Parent related molecule:

MMs00913924
CHEMDIV-ZINC03649913