MMsINC Database Search


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

MMsINC code: MMs02962264

Type: Ionized
Formula: C₂₀H₂₉N₄S+

SMILES:

S=C(Nc1c(cccc1C)C)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C20H28N4S/c1-15-8-6-9-16(2)19(15)22-20(25)24(13-12-23(4)5)17(3)18-10-7-11-21-14-18/h6-11,14,17H,12-13H2,1-5H3,(H,22,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7785 kcal/mol

Physical Properties
Molecular Weight: 357.546 g/mol	logS: -3.80719	SlogP: 2.69844	Reactive groups: 0

Topological Properties
Globularity: 0.290184	Sterimol/B1: 2.44833	Sterimol/B2: 3.73053	Sterimol/B3: 6.71627
Sterimol/B4: 7.11409	Sterimol/L: 14.7878

Surface and Volume Properties
Accessible surface: 606.471	Positive charged surface: 418.509	Negative charged surface: 187.962	Volume: 383.75
Hydrophobic surface: 489.093	Hydrophilic surface: 117.378

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

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:

MMs02962263
PUBCHEM-ZINC02934075