MMsINC Database Search


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MMsINC code: MMs01658487

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)c1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9182 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.56698	SlogP: 3.5561	Reactive groups: 0

Topological Properties
Globularity: 0.00640044	Sterimol/B1: 2.55179	Sterimol/B2: 2.85014	Sterimol/B3: 3.19176
Sterimol/B4: 6.98263	Sterimol/L: 21.3729

Surface and Volume Properties
Accessible surface: 637.184	Positive charged surface: 370.859	Negative charged surface: 260.54	Volume: 330.625
Hydrophobic surface: 451.384	Hydrophilic surface: 185.8

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.