MMsINC Database Search


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

MMsINC code: MMs01211484

Type: Ionized
Formula: C₂₂H₃₄N₅OS+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(CCC)C)CC

InChI:

InChI=1/C22H33N5OS/c1-6-13-27(5)20-15-19(7-2)24-22(25-20)29-16-17-8-10-18(11-9-17)21(28)23-12-14-26(3)4/h8-11,15H,6-7,12-14,16H2,1-5H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1898 kcal/mol

Physical Properties
Molecular Weight: 416.614 g/mol	logS: -4.98122	SlogP: 2.31817	Reactive groups: 0

Topological Properties
Globularity: 0.0265505	Sterimol/B1: 2.62388	Sterimol/B2: 4.00399	Sterimol/B3: 5.27716
Sterimol/B4: 7.46667	Sterimol/L: 24.3478

Surface and Volume Properties
Accessible surface: 801.895	Positive charged surface: 620.728	Negative charged surface: 181.167	Volume: 435.625
Hydrophobic surface: 589.866	Hydrophilic surface: 212.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01211483
COMGENEX-ZINC06802061