MMsINC Database Search


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MMsINC code: MMs00735045

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(C(=O)Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C22H18N2O4/c1-13(20(25)23-17-11-4-3-9-15(17)22(27)28-2)24-18-12-6-8-14-7-5-10-16(19(14)18)21(24)26/h3-13H,1-2H3,(H,23,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.913 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.18663	SlogP: 3.6138	Reactive groups: 0

Topological Properties
Globularity: 0.101768	Sterimol/B1: 2.3075	Sterimol/B2: 3.98503	Sterimol/B3: 5.64589
Sterimol/B4: 7.97316	Sterimol/L: 17.5849

Surface and Volume Properties
Accessible surface: 623.019	Positive charged surface: 374.454	Negative charged surface: 237.647	Volume: 347.625
Hydrophobic surface: 529.24	Hydrophilic surface: 93.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.