MMsINC Database Search


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MMsINC code: MMs00713154

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)\C(=O)NCC=C

InChI:

InChI=1/C20H19N3O5/c1-3-12-21-20(25)18(13-14-4-10-17(28-2)11-5-14)22-19(24)15-6-8-16(9-7-15)23(26)27/h3-11,13H,1,12H2,2H3,(H,21,25)(H,22,24)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.51 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -5.37969	SlogP: 2.6765	Reactive groups: 0

Topological Properties
Globularity: 0.0421317	Sterimol/B1: 2.01292	Sterimol/B2: 3.02651	Sterimol/B3: 3.41937
Sterimol/B4: 12.0025	Sterimol/L: 17.8816

Surface and Volume Properties
Accessible surface: 646.286	Positive charged surface: 347.876	Negative charged surface: 298.41	Volume: 352.5
Hydrophobic surface: 428.538	Hydrophilic surface: 217.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.