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MMsINC code: MMs03636562

Type: Neutral
Formula: C₂₂H₃₀N₄O₂S

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1ncccc1)CCCN1CCOCC1

InChI:

InChI=1/C22H30N4O2S/c1-2-28-21-9-7-19(8-10-21)24-22(29)26(18-20-6-3-4-11-23-20)13-5-12-25-14-16-27-17-15-25/h3-4,6-11H,2,5,12-18H2,1H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.7 kcal/mol

Physical Properties
Molecular Weight: 414.574 g/mol	logS: -4.20719	SlogP: 3.668	Reactive groups: 0

Topological Properties
Globularity: 0.0624472	Sterimol/B1: 2.77739	Sterimol/B2: 3.72084	Sterimol/B3: 4.2688
Sterimol/B4: 11.1491	Sterimol/L: 19.3869

Surface and Volume Properties
Accessible surface: 742.493	Positive charged surface: 547.74	Negative charged surface: 194.753	Volume: 413.625
Hydrophobic surface: 639.064	Hydrophilic surface: 103.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03636563
PUBCHEM-ZINC06246873