MMsINC Database Search


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MMsINC code: MMs00519218

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18N2O3/c25-20-14-27-19-12-11-17(13-18(19)23-20)22(26)24-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1982 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.46812	SlogP: 3.6324	Reactive groups: 0

Topological Properties
Globularity: 0.102888	Sterimol/B1: 2.31351	Sterimol/B2: 3.85313	Sterimol/B3: 4.49687
Sterimol/B4: 9.1387	Sterimol/L: 16.1533

Surface and Volume Properties
Accessible surface: 618.667	Positive charged surface: 340.298	Negative charged surface: 278.369	Volume: 343.875
Hydrophobic surface: 501.106	Hydrophilic surface: 117.561

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.