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CHEMDIV-ZINC05144772

MMsINC code: MMs00991856

Type: Ionized
Formula: C₂₃H₃₅N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCC[NH+](C)C1CCCCC1

InChI:

InChI=1/C23H34N4OS/c1-26(19-9-4-2-5-10-19)14-8-13-24-22(28)18-11-12-20-21(17-18)29-23(25-20)27-15-6-3-7-16-27/h11-12,17,19H,2-10,13-16H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1514 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.626 g/mol	logS: -5.04583	SlogP: 3.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0171951	Sterimol/B1: 2.07963	Sterimol/B2: 3.02385	Sterimol/B3: 4.93107
Sterimol/B4: 5.42281	Sterimol/L: 24.9272

Surface and Volume Properties
Accessible surface: 762.051	Positive charged surface: 590.356	Negative charged surface: 171.695	Volume: 426.875
Hydrophobic surface: 647.941	Hydrophilic surface: 114.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00991855
CHEMDIV-ZINC05144772