MMsINC Database Search


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MMsINC code: MMs02011332

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)C(=O)c1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C20H18N2O4/c1-12-17(14-9-5-7-11-16(14)22(12)2)18(23)19(24)21-15-10-6-4-8-13(15)20(25)26-3/h4-11H,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.543 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.56525	SlogP: 3.45392	Reactive groups: 0

Topological Properties
Globularity: 0.114944	Sterimol/B1: 2.21307	Sterimol/B2: 2.77882	Sterimol/B3: 5.78844
Sterimol/B4: 7.54687	Sterimol/L: 16.1669

Surface and Volume Properties
Accessible surface: 613.844	Positive charged surface: 382.065	Negative charged surface: 227.843	Volume: 332
Hydrophobic surface: 522.813	Hydrophilic surface: 91.031

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.