MMsINC Database Search


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MMsINC code: MMs00797969

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-15(23)17-8-5-9-18(14-17)21-20(24)19(16-6-3-2-4-7-16)22-10-12-25-13-11-22/h2-9,14,19H,10-13H2,1H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.374 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.85651	SlogP: 2.9967	Reactive groups: 0

Topological Properties
Globularity: 0.179689	Sterimol/B1: 2.55557	Sterimol/B2: 5.60728	Sterimol/B3: 6.63437
Sterimol/B4: 6.68601	Sterimol/L: 15.1697

Surface and Volume Properties
Accessible surface: 604.189	Positive charged surface: 398.142	Negative charged surface: 206.047	Volume: 332.75
Hydrophobic surface: 527.346	Hydrophilic surface: 76.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.