MMsINC Database Search


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MMsINC code: MMs02752585

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1)c1ccc(cc1)CC

InChI:

InChI=1/C23H22N2O3/c1-2-17-11-13-21(14-12-17)28-16-22(26)24-19-9-6-10-20(15-19)25-23(27)18-7-4-3-5-8-18/h3-15H,2,16H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.69 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.39082	SlogP: 4.51877	Reactive groups: 0

Topological Properties
Globularity: 0.0160053	Sterimol/B1: 2.51914	Sterimol/B2: 3.48686	Sterimol/B3: 3.74031
Sterimol/B4: 8.42599	Sterimol/L: 22.0882

Surface and Volume Properties
Accessible surface: 691.488	Positive charged surface: 410.664	Negative charged surface: 280.824	Volume: 369.375
Hydrophobic surface: 577.74	Hydrophilic surface: 113.748

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.