MMsINC Database Search


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MMsINC code: MMs01420536

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C22H18N2O4/c23-21(26)17-10-12-19(13-11-17)24-20(25)14-28-22(27)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-13H,14H2,(H2,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.127 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.44154	SlogP: 3.248	Reactive groups: 0

Topological Properties
Globularity: 0.00719964	Sterimol/B1: 2.62868	Sterimol/B2: 2.84415	Sterimol/B3: 3.26484
Sterimol/B4: 7.00568	Sterimol/L: 21.8743

Surface and Volume Properties
Accessible surface: 664.92	Positive charged surface: 348.577	Negative charged surface: 305.404	Volume: 352.5
Hydrophobic surface: 477.916	Hydrophilic surface: 187.004

Pharmacophoric Properties
Hydrogen bond donors: 2	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.