MMsINC Database Search


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MMsINC code: MMs00165957

Type: Neutral
Formula: C₂₂H₁₆N₂O₅

SMILES:

O(c1ccc(N)cc1)c1cc2c(cc1)C(=O)N(c1ccccc1OC(=O)C)C2=O

InChI:

InChI=1/C22H16N2O5/c1-13(25)28-20-5-3-2-4-19(20)24-21(26)17-11-10-16(12-18(17)22(24)27)29-15-8-6-14(23)7-9-15/h2-12H,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.171 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -5.6157	SlogP: 3.787	Reactive groups: 0

Topological Properties
Globularity: 0.0626674	Sterimol/B1: 2.3712	Sterimol/B2: 4.07586	Sterimol/B3: 4.33299
Sterimol/B4: 7.70442	Sterimol/L: 18.2727

Surface and Volume Properties
Accessible surface: 637.086	Positive charged surface: 357.051	Negative charged surface: 280.034	Volume: 350
Hydrophobic surface: 487.654	Hydrophilic surface: 149.432

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.