MMsINC Database Search


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MMsINC code: MMs00990933

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H20N2O2/c1-16-9-11-17(12-10-16)14-22-20(24)15-23-13-5-8-19(23)21(25)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0973 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.36223	SlogP: 3.87672	Reactive groups: 0

Topological Properties
Globularity: 0.0404576	Sterimol/B1: 2.85959	Sterimol/B2: 3.92697	Sterimol/B3: 4.1084
Sterimol/B4: 6.90787	Sterimol/L: 18.36

Surface and Volume Properties
Accessible surface: 624.664	Positive charged surface: 364.789	Negative charged surface: 259.875	Volume: 335.125
Hydrophobic surface: 540.408	Hydrophilic surface: 84.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.