MMsINC Database Search


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MMsINC code: MMs00171126

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1cccc(C(OC)=O)c1C

InChI:

InChI=1/C22H18N2O4/c1-13-15(22(27)28-2)8-5-10-17(13)23-19(25)12-24-18-11-4-7-14-6-3-9-16(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)=135.198 kcal/mol

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

Topological Properties
Globularity: 0.0782342	Sterimol/B1: 2.62479	Sterimol/B2: 4.34801	Sterimol/B3: 5.16349
Sterimol/B4: 5.33452	Sterimol/L: 19.1599

Surface and Volume Properties
Accessible surface: 630.42	Positive charged surface: 386.658	Negative charged surface: 232.66	Volume: 345.75
Hydrophobic surface: 526.63	Hydrophilic surface: 103.79

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.