MMsINC Database Search


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MMsINC code: MMs00271973

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.818 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.9907	SlogP: 4.5643	Reactive groups: 0

Topological Properties
Globularity: 0.00871793	Sterimol/B1: 2.69913	Sterimol/B2: 3.11476	Sterimol/B3: 3.49358
Sterimol/B4: 4.4406	Sterimol/L: 21.5306

Surface and Volume Properties
Accessible surface: 598.945	Positive charged surface: 317.284	Negative charged surface: 270.844	Volume: 326.5
Hydrophobic surface: 509.104	Hydrophilic surface: 89.841

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.