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CHEMDIV-ZINC05145308

MMsINC code: MMs00991905

Type: Ionized
Formula: C₂₄H₃₇N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1C(CCCC1C)C

InChI:

InChI=1/C24H36N4OS/c1-17-10-14-27(15-11-17)24-26-21-9-8-20(16-22(21)30-24)23(29)25-12-5-13-28-18(2)6-4-7-19(28)3/h8-9,16-19H,4-7,10-15H2,1-3H3,(H,25,29)/p+1/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2356 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.653 g/mol	logS: -5.49848	SlogP: 3.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0356261	Sterimol/B1: 3.35614	Sterimol/B2: 3.4472	Sterimol/B3: 5.04231
Sterimol/B4: 5.05955	Sterimol/L: 23.519

Surface and Volume Properties
Accessible surface: 770.7	Positive charged surface: 574.489	Negative charged surface: 196.211	Volume: 443.875
Hydrophobic surface: 622.666	Hydrophilic surface: 148.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00991904
CHEMDIV-ZINC05145308