MMsINC Database Search


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MMsINC code: MMs00799681

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O5/c1-14(23)27-18-4-2-3-15(13-18)19(24)21-11-9-20(10-12-21)16-5-7-17(8-6-16)22(25)26/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.214 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.43936	SlogP: 2.4825	Reactive groups: 0

Topological Properties
Globularity: 0.105784	Sterimol/B1: 2.54299	Sterimol/B2: 2.86501	Sterimol/B3: 5.58844
Sterimol/B4: 7.3954	Sterimol/L: 18.7344

Surface and Volume Properties
Accessible surface: 616.131	Positive charged surface: 341.354	Negative charged surface: 274.777	Volume: 332.125
Hydrophobic surface: 447.711	Hydrophilic surface: 168.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.