MMsINC Database Search


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

MMsINC code: MMs00235657

Type: Neutral
Formula: C₂₁H₂₅N₄S+

SMILES:

S=C(Nc1ccccc1CC)N1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C21H24N4S/c1-2-15-7-3-4-8-17(15)24-21(26)25-13-11-16(12-14-25)20-22-18-9-5-6-10-19(18)23-20/h3-10,16H,2,11-14H2,1H3,(H,22,23)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.499 kcal/mol

Physical Properties
Molecular Weight: 365.525 g/mol	logS: -5.93491	SlogP: 4.12077	Reactive groups: 0

Topological Properties
Globularity: 0.0915006	Sterimol/B1: 2.5316	Sterimol/B2: 3.12418	Sterimol/B3: 6.58316
Sterimol/B4: 7.62705	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 638.347	Positive charged surface: 403.219	Negative charged surface: 235.128	Volume: 368.625
Hydrophobic surface: 493.285	Hydrophilic surface: 145.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00235658
ASINEX-ZINC01327010