MMsINC Database Search


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MMsINC code: MMs02077290

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

s1c2cc(ccc2nc1N1CCN(CC1)C(=O)CCOc1ccccc1)CC

InChI:

InChI=1/C22H25N3O2S/c1-2-17-8-9-19-20(16-17)28-22(23-19)25-13-11-24(12-14-25)21(26)10-15-27-18-6-4-3-5-7-18/h3-9,16H,2,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.778 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.53034	SlogP: 3.97637	Reactive groups: 0

Topological Properties
Globularity: 0.0411095	Sterimol/B1: 2.0643	Sterimol/B2: 3.30432	Sterimol/B3: 4.7663
Sterimol/B4: 7.33751	Sterimol/L: 22.8719

Surface and Volume Properties
Accessible surface: 708.782	Positive charged surface: 463.732	Negative charged surface: 245.05	Volume: 386.25
Hydrophobic surface: 614.612	Hydrophilic surface: 94.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.