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MMsINC code: MMs00983361

Type: Ionized
Formula: C₂₀H₂₆N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1CCN(CC1)C)COc1c-2cccc1

InChI:

InChI=1/C20H25N3O2S/c1-22-9-11-23(12-10-22)8-4-7-21-20(24)18-13-15-14-25-17-6-3-2-5-16(17)19(15)26-18/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9786 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -4.02764	SlogP: 1.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0512395	Sterimol/B1: 2.5113	Sterimol/B2: 3.27744	Sterimol/B3: 5.42705
Sterimol/B4: 5.7138	Sterimol/L: 21.2429

Surface and Volume Properties
Accessible surface: 663.792	Positive charged surface: 495.268	Negative charged surface: 168.524	Volume: 364.75
Hydrophobic surface: 570.652	Hydrophilic surface: 93.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00983360
CHEMDIV-ZINC05050524