MMsINC Database Search


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MMsINC code: MMs03513527

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-3-27-20(25)17-13-21-23(15-9-5-4-6-10-15)18(17)22-19(24)14-8-7-11-16(12-14)26-2/h4-13H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.722 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.57936	SlogP: 3.3099	Reactive groups: 0

Topological Properties
Globularity: 0.0628412	Sterimol/B1: 2.76968	Sterimol/B2: 2.88677	Sterimol/B3: 3.859
Sterimol/B4: 9.68422	Sterimol/L: 17.0104

Surface and Volume Properties
Accessible surface: 632.406	Positive charged surface: 415.18	Negative charged surface: 217.226	Volume: 345.125
Hydrophobic surface: 533.507	Hydrophilic surface: 98.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.