MMsINC Database Search


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MMsINC code: MMs01264134

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22N2O4/c1-28-20-12-18(13-21(14-20)29-2)23(27)24-15-22(26)25-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.099 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.05458	SlogP: 3.7393	Reactive groups: 0

Topological Properties
Globularity: 0.0104591	Sterimol/B1: 2.69664	Sterimol/B2: 2.93855	Sterimol/B3: 4.82208
Sterimol/B4: 5.97724	Sterimol/L: 22.8052

Surface and Volume Properties
Accessible surface: 698.056	Positive charged surface: 431.746	Negative charged surface: 255.953	Volume: 374.75
Hydrophobic surface: 585.497	Hydrophilic surface: 112.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.