MMsINC Database Search


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MMsINC code: MMs00666812

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)Cn1c2c(cccc2)c(C=O)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.481 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.26645	SlogP: 3.45392	Reactive groups: 1

Topological Properties
Globularity: 0.127088	Sterimol/B1: 2.25188	Sterimol/B2: 2.78564	Sterimol/B3: 5.97497
Sterimol/B4: 7.54419	Sterimol/L: 16.3383

Surface and Volume Properties
Accessible surface: 606.547	Positive charged surface: 372.623	Negative charged surface: 228.36	Volume: 330.25
Hydrophobic surface: 494.036	Hydrophilic surface: 112.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.