MMsINC Database Search


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MMsINC code: MMs01114252

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C)c1ccccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NCC

InChI:

InChI=1/C19H19N3O5/c1-3-20-19(24)16(12-13-7-6-8-14(11-13)22(25)26)21-18(23)15-9-4-5-10-17(15)27-2/h4-12H,3H2,1-2H3,(H,20,24)(H,21,23)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.402 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -5.21067	SlogP: 2.5104	Reactive groups: 0

Topological Properties
Globularity: 0.0712239	Sterimol/B1: 2.22586	Sterimol/B2: 2.49048	Sterimol/B3: 6.31864
Sterimol/B4: 7.96215	Sterimol/L: 16.5229

Surface and Volume Properties
Accessible surface: 619.694	Positive charged surface: 363.338	Negative charged surface: 256.356	Volume: 338
Hydrophobic surface: 467.677	Hydrophilic surface: 152.017

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.