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MMsINC code: MMs01670346

Type: Neutral
Formula: C₂₃H₂₃N₂O₃+

SMILES:

O1c2c(ccc(NC(=O)C)c2)C(=CC1=O)C[NH+]1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C23H22N2O3/c1-16(26)24-20-7-8-21-19(13-23(27)28-22(21)14-20)15-25-11-9-18(10-12-25)17-5-3-2-4-6-17/h2-9,13-14H,10-12,15H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5145 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -5.17761	SlogP: 2.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0842389	Sterimol/B1: 2.45712	Sterimol/B2: 3.48008	Sterimol/B3: 4.77095
Sterimol/B4: 9.26745	Sterimol/L: 18.7814

Surface and Volume Properties
Accessible surface: 649.417	Positive charged surface: 401.804	Negative charged surface: 247.613	Volume: 374.375
Hydrophobic surface: 502.322	Hydrophilic surface: 147.095

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

MMs01670347
ENAMINE-ZINC06548036