MMsINC Database Search


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

MMsINC code: MMs00388525

Type: Neutral
Formula: C₂₁H₂₇N₄S+

SMILES:

S=C(N(Cc1ccccc1)CCc1[nH+]c2c([nH]1)cccc2)NCC(C)C

InChI:

InChI=1/C21H26N4S/c1-16(2)14-22-21(26)25(15-17-8-4-3-5-9-17)13-12-20-23-18-10-6-7-11-19(18)24-20/h3-11,16H,12-15H2,1-2H3,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8031 kcal/mol

Physical Properties
Molecular Weight: 367.541 g/mol	logS: -5.50707	SlogP: 3.82357	Reactive groups: 0

Topological Properties
Globularity: 0.0946198	Sterimol/B1: 3.16634	Sterimol/B2: 4.13387	Sterimol/B3: 5.10949
Sterimol/B4: 7.30432	Sterimol/L: 16.6404

Surface and Volume Properties
Accessible surface: 632.957	Positive charged surface: 411.703	Negative charged surface: 221.254	Volume: 381.375
Hydrophobic surface: 484.07	Hydrophilic surface: 148.887

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

MMs00388526
ASINEX-ZINC04861846