MMsINC Database Search


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MMsINC code: MMs00685124

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1)C)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-16(27-20-10-6-3-7-11-20)21(25)23-18-12-14-19(15-13-18)24-22(26)17-8-4-2-5-9-17/h2-16H,1H3,(H,23,25)(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.663 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.72889	SlogP: 4.3449	Reactive groups: 0

Topological Properties
Globularity: 0.0208218	Sterimol/B1: 2.79208	Sterimol/B2: 2.9045	Sterimol/B3: 4.07538
Sterimol/B4: 6.32713	Sterimol/L: 22.0079

Surface and Volume Properties
Accessible surface: 651.696	Positive charged surface: 358.495	Negative charged surface: 293.201	Volume: 352.25
Hydrophobic surface: 553.849	Hydrophilic surface: 97.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.