MMsINC Database Search


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MMsINC code: MMs03513518

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-3-27-20(25)17-13-21-23(15-7-5-4-6-8-15)18(17)22-19(24)14-9-11-16(26-2)12-10-14/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)=125.498 kcal/mol

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

Topological Properties
Globularity: 0.0615319	Sterimol/B1: 3.19852	Sterimol/B2: 3.42274	Sterimol/B3: 3.4309
Sterimol/B4: 10.6252	Sterimol/L: 15.8665

Surface and Volume Properties
Accessible surface: 634.386	Positive charged surface: 417.463	Negative charged surface: 216.923	Volume: 347.125
Hydrophobic surface: 535.107	Hydrophilic surface: 99.279

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.