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MMsINC code: MMs01152882

Type: Neutral
Formula: C₂₂H₂₇N₅OS

SMILES:

s1nc(nc1N(CC(C)C)CCC(=O)NCc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C22H27N5OS/c1-17(2)16-27(13-11-21(28)24-15-19-10-6-7-12-23-19)22-25-20(26-29-22)14-18-8-4-3-5-9-18/h3-10,12,17H,11,13-16H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1612 kcal/mol

Physical Properties
Molecular Weight: 409.558 g/mol	logS: -4.33317	SlogP: 3.95917	Reactive groups: 0

Topological Properties
Globularity: 0.0747089	Sterimol/B1: 3.50935	Sterimol/B2: 3.60059	Sterimol/B3: 4.23088
Sterimol/B4: 10.3436	Sterimol/L: 16.9582

Surface and Volume Properties
Accessible surface: 736.8	Positive charged surface: 509.414	Negative charged surface: 227.386	Volume: 403.875
Hydrophobic surface: 598.73	Hydrophilic surface: 138.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.