MMsINC Database Search


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MMsINC code: MMs01262475

Type: Ionized
Formula: C₁₇H₂₅N₂O₂S+

SMILES:

s1cccc1C([NH+](C)C)CNCC(O)COc1ccccc1

InChI:

InChI=1/C17H24N2O2S/c1-19(2)16(17-9-6-10-22-17)12-18-11-14(20)13-21-15-7-4-3-5-8-15/h3-10,14,16,18,20H,11-13H2,1-2H3/p+1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8943 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -2.44773	SlogP: 1.0587	Reactive groups: 0

Topological Properties
Globularity: 0.04291	Sterimol/B1: 2.05172	Sterimol/B2: 3.30709	Sterimol/B3: 5.33111
Sterimol/B4: 6.42524	Sterimol/L: 19.1985

Surface and Volume Properties
Accessible surface: 617.371	Positive charged surface: 415.16	Negative charged surface: 202.211	Volume: 331
Hydrophobic surface: 527.13	Hydrophilic surface: 90.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01262474
ENAMINE-ZINC02631330