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PUBCHEM-ZINC05688152

MMsINC code: MMs03348831

Type: Neutral
Formula: C₂₃H₂₃N₅OS

SMILES:

s1cc(c2c1nc(nc2NCc1cccnc1)CN1CCOCC1)-c1ccccc1

InChI:

InChI=1/C23H23N5OS/c1-2-6-18(7-3-1)19-16-30-23-21(19)22(25-14-17-5-4-8-24-13-17)26-20(27-23)15-28-9-11-29-12-10-28/h1-8,13,16H,9-12,14-15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.885 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.537 g/mol	logS: -5.59128	SlogP: 4.7304	Reactive groups: 0

Topological Properties
Globularity: 0.097784	Sterimol/B1: 3.34921	Sterimol/B2: 4.31492	Sterimol/B3: 5.07947
Sterimol/B4: 6.81483	Sterimol/L: 15.9725

Surface and Volume Properties
Accessible surface: 666.67	Positive charged surface: 467.757	Negative charged surface: 194.452	Volume: 395.5
Hydrophobic surface: 597.492	Hydrophilic surface: 69.178

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: 0

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Ions/Tautomers related molecules

MMs03348832
PUBCHEM-ZINC05688152