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CHEMDIV-ZINC01275150

MMsINC code: MMs00865031

Type: Ionized
Formula: C₂₂H₂₅N₆S+

SMILES:

s1c2CCCCc2c2c1ncnc2N1CC[NH+](CC1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H24N6S/c1-4-8-18-15(5-1)20-21(23-14-24-22(20)29-18)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.55 g/mol	logS: -5.92191	SlogP: 2.61784	Reactive groups: 0

Topological Properties
Globularity: 0.0931943	Sterimol/B1: 3.01578	Sterimol/B2: 4.52644	Sterimol/B3: 5.51809
Sterimol/B4: 7.32573	Sterimol/L: 18.2083

Surface and Volume Properties
Accessible surface: 654.167	Positive charged surface: 473.039	Negative charged surface: 177.479	Volume: 389
Hydrophobic surface: 525.141	Hydrophilic surface: 129.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00865029
CHEMDIV-ZINC01275150