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CHEMDIV-ZINC05145298

MMsINC code: MMs00991903

Type: Ionized
Formula: C₂₄H₃₇N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+](C)C1CCCCC1

InChI:

InChI=1/C24H36N4OS/c1-18-11-15-28(16-12-18)24-26-21-10-9-19(17-22(21)30-24)23(29)25-13-6-14-27(2)20-7-4-3-5-8-20/h9-10,17-18,20H,3-8,11-16H2,1-2H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3527 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.653 g/mol	logS: -5.56105	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0180059	Sterimol/B1: 2.45993	Sterimol/B2: 3.79566	Sterimol/B3: 4.15948
Sterimol/B4: 4.75861	Sterimol/L: 26.0314

Surface and Volume Properties
Accessible surface: 779.833	Positive charged surface: 605.25	Negative charged surface: 174.583	Volume: 445
Hydrophobic surface: 648.833	Hydrophilic surface: 131

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:

MMs00991902
CHEMDIV-ZINC05145298