MMsINC Database Search


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

MMsINC code: MMs01154052

Type: Ionized
Formula: C₂₂H₂₆N₃OS+

SMILES:

s1c2n(C\C=C/C)c(cc2cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3OS/c1-2-3-10-25-20(16-19-9-15-27-22(19)25)21(26)24-13-11-23(12-14-24)17-18-7-5-4-6-8-18/h2-9,15-16H,10-14,17H2,1H3/p+1/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2654 kcal/mol

Physical Properties
Molecular Weight: 380.536 g/mol	logS: -4.79697	SlogP: 3.3526	Reactive groups: 0

Topological Properties
Globularity: 0.0881713	Sterimol/B1: 2.7465	Sterimol/B2: 3.32041	Sterimol/B3: 5.82151
Sterimol/B4: 7.30379	Sterimol/L: 18.357

Surface and Volume Properties
Accessible surface: 666.285	Positive charged surface: 427.201	Negative charged surface: 234.563	Volume: 384.75
Hydrophobic surface: 589.729	Hydrophilic surface: 76.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01154051
COMGENEX-ZINC04710739