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MMsINC code: MMs00967996

Type: Ionized
Formula: C₂₁H₂₈N₃O₂S+

SMILES:

S(CC(=O)NCC[NH+]1CCOCC1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H27N3O2S/c25-20(22-9-10-24-11-13-26-14-12-24)15-27-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1,3,5,7H,2,4,6,8-15H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0455 kcal/mol

Physical Properties
Molecular Weight: 386.54 g/mol	logS: -4.42118	SlogP: 1.23694	Reactive groups: 0

Topological Properties
Globularity: 0.0351364	Sterimol/B1: 2.46676	Sterimol/B2: 3.24951	Sterimol/B3: 3.61722
Sterimol/B4: 9.85824	Sterimol/L: 18.2628

Surface and Volume Properties
Accessible surface: 677.326	Positive charged surface: 506.903	Negative charged surface: 166.713	Volume: 381.625
Hydrophobic surface: 555.518	Hydrophilic surface: 121.808

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

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Parent related molecule:

MMs00967995
CHEMDIV-ZINC04922198