MMsINC Database Search


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MMsINC code: MMs00688082

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cc(OC(=O)C)ccc3)cc1)cccc2

InChI:

InChI=1/C22H16N2O4/c1-14(25)27-18-6-4-5-16(13-18)21(26)23-17-11-9-15(10-12-17)22-24-19-7-2-3-8-20(19)28-22/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.173 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -7.02406	SlogP: 4.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0177125	Sterimol/B1: 2.41754	Sterimol/B2: 2.57879	Sterimol/B3: 3.89016
Sterimol/B4: 7.23841	Sterimol/L: 21.88

Surface and Volume Properties
Accessible surface: 661.221	Positive charged surface: 362.286	Negative charged surface: 298.935	Volume: 345
Hydrophobic surface: 541.08	Hydrophilic surface: 120.141

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.