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MMsINC code: MMs03502130

Type: Ionized
Formula: C₂₁H₂₉N₄O₃S+

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)N(Cc1cccnc1)CC[NH+]1CCOCC1

InChI:

InChI=1/C21H28N4O3S/c1-26-19-12-18(13-20(14-19)27-2)23-21(29)25(16-17-4-3-5-22-15-17)7-6-24-8-10-28-11-9-24/h3-5,12-15H,6-11,16H2,1-2H3,(H,23,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.87 kcal/mol

Physical Properties
Molecular Weight: 417.554 g/mol	logS: -3.55128	SlogP: 1.4793	Reactive groups: 0

Topological Properties
Globularity: 0.129065	Sterimol/B1: 2.56214	Sterimol/B2: 3.91845	Sterimol/B3: 7.39893
Sterimol/B4: 8.48874	Sterimol/L: 17.6854

Surface and Volume Properties
Accessible surface: 726.216	Positive charged surface: 566.5	Negative charged surface: 159.717	Volume: 414.25
Hydrophobic surface: 598.69	Hydrophilic surface: 127.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03502129
PUBCHEM-ZINC06027199