MMsINC Database Search


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MMsINC code: MMs02674599

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(c1ccc(NC(=O)Nc2ccccc2C)cc1)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-15-7-5-6-10-19(15)23-21(25)22-18-13-11-17(12-14-18)20(24)16-8-3-2-4-9-16/h2-14H,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.548 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.48533	SlogP: 4.87002	Reactive groups: 0

Topological Properties
Globularity: 0.0325954	Sterimol/B1: 1.99359	Sterimol/B2: 3.07349	Sterimol/B3: 3.49495
Sterimol/B4: 6.72389	Sterimol/L: 19.075

Surface and Volume Properties
Accessible surface: 594.587	Positive charged surface: 331.403	Negative charged surface: 263.184	Volume: 324.5
Hydrophobic surface: 508.481	Hydrophilic surface: 86.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.