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PUBCHEM-ZINC03202234

MMsINC code: MMs03007586

Type: Ionized
Formula: C₂₀H₂₆N₃OS+

SMILES:

S=C(Nc1ccccc1)NC(C([NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C20H25N3OS/c1-16(21-20(25)22-18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)23-12-14-24-15-13-23/h2-11,16,19H,12-15H2,1H3,(H2,21,22,25)/p+1/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9934 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.514 g/mol	logS: -4.90492	SlogP: 2.1134	Reactive groups: 0

Topological Properties
Globularity: 0.10108	Sterimol/B1: 2.2058	Sterimol/B2: 4.6202	Sterimol/B3: 6.15206
Sterimol/B4: 7.27776	Sterimol/L: 16.8105

Surface and Volume Properties
Accessible surface: 625.615	Positive charged surface: 406.727	Negative charged surface: 218.887	Volume: 366.75
Hydrophobic surface: 522.34	Hydrophilic surface: 103.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03007585
PUBCHEM-ZINC03202234