MMsINC Database Search


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

MMsINC code: MMs02711374

Type: Ionized
Formula: C₂₀H₂₇N₄S+

SMILES:

S=C(Nc1ncccc1)NCCC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H26N4S/c25-20(23-19-8-4-5-12-21-19)22-13-9-17-10-14-24(15-11-17)16-18-6-2-1-3-7-18/h1-8,12,17H,9-11,13-16H2,(H2,21,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6997 kcal/mol

Physical Properties
Molecular Weight: 355.53 g/mol	logS: -4.16983	SlogP: 2.5196	Reactive groups: 0

Topological Properties
Globularity: 0.0411841	Sterimol/B1: 2.33614	Sterimol/B2: 3.38453	Sterimol/B3: 4.95429
Sterimol/B4: 7.16632	Sterimol/L: 21.1091

Surface and Volume Properties
Accessible surface: 670.963	Positive charged surface: 463.082	Negative charged surface: 207.88	Volume: 370.125
Hydrophobic surface: 545.141	Hydrophilic surface: 125.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02711373
PUBCHEM-ZINC00598396