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MMsINC code: MMs01068211

Type: Ionized
Formula: C₁₉H₂₂N₃O₅+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H21N3O5/c1-26-19(25)14-4-6-15(7-5-14)20-17(23)13-21-8-10-22(11-9-21)18(24)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0287 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -3.57709	SlogP: 0.0456	Reactive groups: 0

Topological Properties
Globularity: 0.0307704	Sterimol/B1: 3.34535	Sterimol/B2: 3.70731	Sterimol/B3: 4.00467
Sterimol/B4: 4.03528	Sterimol/L: 23.1162

Surface and Volume Properties
Accessible surface: 661.071	Positive charged surface: 448.033	Negative charged surface: 213.038	Volume: 352.75
Hydrophobic surface: 521.593	Hydrophilic surface: 139.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01068210
CHEMDIV-ZINC06950113