MMsINC Database Search


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MMsINC code: MMs00651843

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(C(C)(C)C)C2=O)C

InChI:

InChI=1/C20H20N2O4/c1-11-5-8-16(23)15(9-11)21-17(24)12-6-7-13-14(10-12)19(26)22(18(13)25)20(2,3)4/h5-10,23H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1792 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.99832	SlogP: 3.34742	Reactive groups: 0

Topological Properties
Globularity: 0.0276176	Sterimol/B1: 2.18127	Sterimol/B2: 2.97188	Sterimol/B3: 4.08415
Sterimol/B4: 7.05572	Sterimol/L: 18.3454

Surface and Volume Properties
Accessible surface: 596.931	Positive charged surface: 359.676	Negative charged surface: 237.255	Volume: 334.875
Hydrophobic surface: 417.488	Hydrophilic surface: 179.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.