MMsINC Database Search


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MMsINC code: MMs01254882

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)COc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C23H20N2O3/c1-27-22-5-3-2-4-20(22)15-25-23(26)16-28-21-12-10-19(11-13-21)18-8-6-17(14-24)7-9-18/h2-13H,15-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.299 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.20342	SlogP: 4.19548	Reactive groups: 0

Topological Properties
Globularity: 0.0449376	Sterimol/B1: 2.4336	Sterimol/B2: 2.71279	Sterimol/B3: 6.21455
Sterimol/B4: 7.00594	Sterimol/L: 22.4299

Surface and Volume Properties
Accessible surface: 694.708	Positive charged surface: 404.456	Negative charged surface: 278.36	Volume: 367.75
Hydrophobic surface: 551.139	Hydrophilic surface: 143.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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.