MMsINC Database Search


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MMsINC code: MMs00666272

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H22N2O3/c1-3-16-11-13-18(14-12-16)24-23(27)20-9-4-5-10-21(20)25-22(26)17-7-6-8-19(15-17)28-2/h4-15H,3H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.413 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.36438	SlogP: 4.76217	Reactive groups: 0

Topological Properties
Globularity: 0.0260815	Sterimol/B1: 2.34822	Sterimol/B2: 2.45979	Sterimol/B3: 3.69106
Sterimol/B4: 11.3764	Sterimol/L: 18.1606

Surface and Volume Properties
Accessible surface: 668.961	Positive charged surface: 419.217	Negative charged surface: 249.744	Volume: 369.75
Hydrophobic surface: 579.761	Hydrophilic surface: 89.2

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.