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ASINEX-ZINC04968801

MMsINC code: MMs00417888

Type: Ionized
Formula: C₂₄H₂₈N₃OS+

SMILES:

s1cccc1CNC(=O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27N3OS/c28-23(25-18-22-12-7-17-29-22)19-26-13-15-27(16-14-26)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,24H,13-16,18-19H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1018 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.574 g/mol	logS: -4.79371	SlogP: 2.7163	Reactive groups: 0

Topological Properties
Globularity: 0.0837339	Sterimol/B1: 2.69313	Sterimol/B2: 3.37955	Sterimol/B3: 5.29103
Sterimol/B4: 9.14095	Sterimol/L: 19.006

Surface and Volume Properties
Accessible surface: 724.594	Positive charged surface: 447.191	Negative charged surface: 277.403	Volume: 413.625
Hydrophobic surface: 662.759	Hydrophilic surface: 61.835

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:

MMs00417887
ASINEX-ZINC04968801