MMsINC Database Search


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MMsINC code: MMs00459943

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)C(N)C)cc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H16N2O4/c1-12(22)21(25)27-14-7-8-15-19(10-14)26-11-16(20(15)24)18-9-6-13-4-2-3-5-17(13)23-18/h2-12H,22H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.66 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.36547	SlogP: 3.1036	Reactive groups: 1

Topological Properties
Globularity: 0.0144429	Sterimol/B1: 2.48623	Sterimol/B2: 3.42672	Sterimol/B3: 4.04199
Sterimol/B4: 5.44101	Sterimol/L: 20.3765

Surface and Volume Properties
Accessible surface: 615.353	Positive charged surface: 340.534	Negative charged surface: 269.818	Volume: 329.875
Hydrophobic surface: 453.119	Hydrophilic surface: 162.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.