MMsINC Database Search


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MMsINC code: MMs00161860

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O3/c25-21(19-10-8-18(9-11-19)17-5-2-1-3-6-17)23-12-14-24(15-13-23)22(26)20-7-4-16-27-20/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.001 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.58629	SlogP: 3.5448	Reactive groups: 0

Topological Properties
Globularity: 0.0362782	Sterimol/B1: 2.71723	Sterimol/B2: 3.30476	Sterimol/B3: 3.99066
Sterimol/B4: 5.62201	Sterimol/L: 20.5564

Surface and Volume Properties
Accessible surface: 616.94	Positive charged surface: 341.293	Negative charged surface: 264.091	Volume: 347.25
Hydrophobic surface: 548.201	Hydrophilic surface: 68.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.