MMsINC Database Search


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MMsINC code: MMs00417457

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)Nc1ccccc1-c1ccccc1)C(OCC)=O

InChI:

InChI=1/C23H20N2O4/c1-2-28-23(27)20-14-21-19(12-13-29-21)25(20)15-22(26)24-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2372 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.42091	SlogP: 4.9831	Reactive groups: 0

Topological Properties
Globularity: 0.25429	Sterimol/B1: 2.55257	Sterimol/B2: 2.88029	Sterimol/B3: 7.38892
Sterimol/B4: 10.2841	Sterimol/L: 14.8961

Surface and Volume Properties
Accessible surface: 647.132	Positive charged surface: 361.474	Negative charged surface: 282.191	Volume: 371.5
Hydrophobic surface: 554.544	Hydrophilic surface: 92.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.