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MMsINC code: MMs02614163

Type: Neutral
Formula: C₂₁H₂₅N₅OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCCCN2CCOCC2)c1)C

InChI:

InChI=1/C21H25N5OS/c1-16-24-19(17-12-18(15-22-14-17)20-4-2-11-28-20)13-21(25-16)23-5-3-6-26-7-9-27-10-8-26/h2,4,11-15H,3,5-10H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7715 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -3.96486	SlogP: 3.70972	Reactive groups: 0

Topological Properties
Globularity: 0.0142133	Sterimol/B1: 2.16777	Sterimol/B2: 2.76859	Sterimol/B3: 3.47255
Sterimol/B4: 9.45824	Sterimol/L: 21.6964

Surface and Volume Properties
Accessible surface: 708.147	Positive charged surface: 499.398	Negative charged surface: 203.157	Volume: 385.25
Hydrophobic surface: 609.327	Hydrophilic surface: 98.82

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

MMs02614164
PEAKDALE-ZINC01736585