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MMsINC code: MMs03098122

Type: Ionized
Formula: C₂₁H₂₉N₄O₂S+

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1ncccc1)CCC[NH+]1CCOCC1

InChI:

InChI=1/C21H28N4O2S/c1-26-20-8-6-18(7-9-20)23-21(28)25(17-19-5-2-3-10-22-19)12-4-11-24-13-15-27-16-14-24/h2-3,5-10H,4,11-17H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2214 kcal/mol

Physical Properties
Molecular Weight: 401.555 g/mol	logS: -3.85559	SlogP: 1.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0450111	Sterimol/B1: 2.92184	Sterimol/B2: 3.8295	Sterimol/B3: 4.6459
Sterimol/B4: 10.2541	Sterimol/L: 19.679

Surface and Volume Properties
Accessible surface: 704.947	Positive charged surface: 522.379	Negative charged surface: 182.568	Volume: 404.75
Hydrophobic surface: 596.157	Hydrophilic surface: 108.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03098121
PUBCHEM-ZINC04193670