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MMsINC code: MMs03813484

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

s1cccc1CCN1CCN(CC1)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H25N3O3S/c1-2-26-19(24)16-5-7-17(8-6-16)21-20(25)23-13-11-22(12-14-23)10-9-18-4-3-15-27-18/h3-8,15H,2,9-14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2262 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.71391	SlogP: 3.31697	Reactive groups: 0

Topological Properties
Globularity: 0.0299842	Sterimol/B1: 3.02741	Sterimol/B2: 3.03005	Sterimol/B3: 4.81894
Sterimol/B4: 5.63477	Sterimol/L: 23.9841

Surface and Volume Properties
Accessible surface: 698.086	Positive charged surface: 464.101	Negative charged surface: 233.985	Volume: 371.375
Hydrophobic surface: 599.118	Hydrophilic surface: 98.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03813485
PUBCHEM-ZINC06595218