MMsINC Database Search


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MMsINC code: MMs01013798

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCc1ccc(OCCC)cc1

InChI:

InChI=1/C22H25N3O3S/c1-2-11-28-18-6-3-16(4-7-18)15-23-21(26)17-5-8-19-20(14-17)29-22(24-19)25-9-12-27-13-10-25/h3-8,14H,2,9-13,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.145 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -5.38401	SlogP: 4.1181	Reactive groups: 0

Topological Properties
Globularity: 0.0211891	Sterimol/B1: 2.44947	Sterimol/B2: 2.79922	Sterimol/B3: 4.847
Sterimol/B4: 7.83463	Sterimol/L: 23.2913

Surface and Volume Properties
Accessible surface: 734.995	Positive charged surface: 502.082	Negative charged surface: 232.913	Volume: 388.75
Hydrophobic surface: 611.242	Hydrophilic surface: 123.753

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.