MMsINC Database Search


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MMsINC code: MMs00171444

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1cccc1C(=O)Nc1ccc(NC(=O)c2cc(cc(c2)C)C)cc1OC

InChI:

InChI=1/C21H20N2O4/c1-13-9-14(2)11-15(10-13)20(24)22-16-6-7-17(19(12-16)26-3)23-21(25)18-5-4-8-27-18/h4-12H,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.681 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -6.07465	SlogP: 4.40964	Reactive groups: 0

Topological Properties
Globularity: 0.0122476	Sterimol/B1: 2.5601	Sterimol/B2: 3.68803	Sterimol/B3: 3.9725
Sterimol/B4: 7.25325	Sterimol/L: 19.6903

Surface and Volume Properties
Accessible surface: 658.862	Positive charged surface: 401.245	Negative charged surface: 257.617	Volume: 348.875
Hydrophobic surface: 565.989	Hydrophilic surface: 92.873

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.