MMsINC Database Search


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MMsINC code: MMs01327840

Type: Ionized
Formula: C₂₀H₃₀N₅O₂S+

SMILES:

S=C1N(CC2OCCC2)C(=NN1CN1CC[NH+](CC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H29N5O2S/c1-22-9-11-23(12-10-22)15-25-20(28)24(14-18-4-3-13-27-18)19(21-25)16-5-7-17(26-2)8-6-16/h5-8,18H,3-4,9-15H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.874 kcal/mol

Physical Properties
Molecular Weight: 404.559 g/mol	logS: -3.50918	SlogP: 0.2261	Reactive groups: 0

Topological Properties
Globularity: 0.090549	Sterimol/B1: 2.62744	Sterimol/B2: 5.33537	Sterimol/B3: 5.84252
Sterimol/B4: 7.73949	Sterimol/L: 17.0055

Surface and Volume Properties
Accessible surface: 696.793	Positive charged surface: 559.387	Negative charged surface: 137.406	Volume: 399.375
Hydrophobic surface: 563.31	Hydrophilic surface: 133.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01327839
ENAMINE-ZINC03246224