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MMsINC code: MMs01454353

Type: Ionized
Formula: C₂₂H₂₉N₄OS+

SMILES:

s1c2nc(nc(NCCc3ccc(OC)cc3)c2c(C)c1C)C[NH+]1CCCC1

InChI:

InChI=1/C22H28N4OS/c1-15-16(2)28-22-20(15)21(24-19(25-22)14-26-12-4-5-13-26)23-11-10-17-6-8-18(27-3)9-7-17/h6-9H,4-5,10-14H2,1-3H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0591 kcal/mol

Physical Properties
Molecular Weight: 397.567 g/mol	logS: -5.24526	SlogP: 3.41641	Reactive groups: 0

Topological Properties
Globularity: 0.0690347	Sterimol/B1: 2.29683	Sterimol/B2: 3.04717	Sterimol/B3: 4.27011
Sterimol/B4: 12.0067	Sterimol/L: 18.8182

Surface and Volume Properties
Accessible surface: 721.781	Positive charged surface: 519.68	Negative charged surface: 196.882	Volume: 400.5
Hydrophobic surface: 643.968	Hydrophilic surface: 77.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01454352
ENAMINE-ZINC03456571