MMsINC Database Search


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MMsINC code: MMs00171061

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C22H18N2O4/c1-13-9-10-15(22(27)28-2)11-17(13)23-19(25)12-24-18-8-4-6-14-5-3-7-16(20(14)18)21(24)26/h3-11H,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.294 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.01989	SlogP: 3.53372	Reactive groups: 0

Topological Properties
Globularity: 0.0990179	Sterimol/B1: 1.969	Sterimol/B2: 4.59825	Sterimol/B3: 4.65194
Sterimol/B4: 9.71363	Sterimol/L: 15.7087

Surface and Volume Properties
Accessible surface: 641.819	Positive charged surface: 390.593	Negative charged surface: 240.941	Volume: 347.375
Hydrophobic surface: 529.068	Hydrophilic surface: 112.751

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.