MMsINC Database Search


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MMsINC code: MMs00671306

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)NCC(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H21N3O5/c1-13(2)11-20-19(24)14-4-3-5-15(10-14)21-18(23)12-27-17-8-6-16(7-9-17)22(25)26/h3-10,13H,11-12H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.359 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -5.0988	SlogP: 2.9981	Reactive groups: 0

Topological Properties
Globularity: 0.013682	Sterimol/B1: 2.16254	Sterimol/B2: 2.60348	Sterimol/B3: 3.51325
Sterimol/B4: 8.14389	Sterimol/L: 21.936

Surface and Volume Properties
Accessible surface: 665.237	Positive charged surface: 368.44	Negative charged surface: 296.797	Volume: 344.875
Hydrophobic surface: 451.44	Hydrophilic surface: 213.797

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.