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CHEMDIV-ZINC05145253

MMsINC code: MMs00991893

Type: Ionized
Formula: C₂₄H₃₇N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1CCCCC1CC

InChI:

InChI=1/C24H36N4OS/c1-3-20-7-4-5-13-27(20)14-6-12-25-23(29)19-8-9-21-22(17-19)30-24(26-21)28-15-10-18(2)11-16-28/h8-9,17-18,20H,3-7,10-16H2,1-2H3,(H,25,29)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2926 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.653 g/mol	logS: -5.37304	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.030745	Sterimol/B1: 2.54684	Sterimol/B2: 3.28223	Sterimol/B3: 4.9862
Sterimol/B4: 7.24345	Sterimol/L: 23.5377

Surface and Volume Properties
Accessible surface: 769.54	Positive charged surface: 586.107	Negative charged surface: 183.434	Volume: 443.375
Hydrophobic surface: 639.724	Hydrophilic surface: 129.816

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

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Parent related molecule:

MMs00991892
CHEMDIV-ZINC05145253