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MMsINC code: MMs01280242

Type: Neutral
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C22H24N2O3/c1-24(2)20(15-8-10-18(27-3)11-9-15)14-23-22(26)19-12-16-6-4-5-7-17(16)13-21(19)25/h4-13,20,25H,14H2,1-3H3,(H,23,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0175 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -4.73872	SlogP: 2.2651	Reactive groups: 0

Topological Properties
Globularity: 0.0513305	Sterimol/B1: 2.50888	Sterimol/B2: 2.64602	Sterimol/B3: 4.78976
Sterimol/B4: 7.37708	Sterimol/L: 20.5925

Surface and Volume Properties
Accessible surface: 650.743	Positive charged surface: 455.186	Negative charged surface: 184.074	Volume: 369.625
Hydrophobic surface: 548.451	Hydrophilic surface: 102.292

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

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

MMs01280243
ENAMINE-ZINC02657934