MMsINC Database Search


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MMsINC code: MMs02750680

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC(OCC)=O)c1ccccc1C(=O)c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O4/c1-2-25-19(23)14-26-18-11-7-6-10-17(18)20(24)15-12-21-22(13-15)16-8-4-3-5-9-16/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1789 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.39736	SlogP: 3.0452	Reactive groups: 1

Topological Properties
Globularity: 0.0810189	Sterimol/B1: 2.5125	Sterimol/B2: 3.70513	Sterimol/B3: 4.26594
Sterimol/B4: 12.1422	Sterimol/L: 15.7664

Surface and Volume Properties
Accessible surface: 640.983	Positive charged surface: 373.164	Negative charged surface: 267.818	Volume: 336.125
Hydrophobic surface: 515.226	Hydrophilic surface: 125.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.