MMsINC Database Search


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MMsINC code: MMs02877632

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O3/c1-16-3-7-18(8-4-16)15-20(22(26)24-11-13-27-14-12-24)23-21(25)19-9-5-17(2)6-10-19/h3-10,15H,11-14H2,1-2H3,(H,23,25)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.577 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.17618	SlogP: 2.93314	Reactive groups: 0

Topological Properties
Globularity: 0.0835568	Sterimol/B1: 2.25332	Sterimol/B2: 4.10178	Sterimol/B3: 4.32896
Sterimol/B4: 11.7347	Sterimol/L: 15.6045

Surface and Volume Properties
Accessible surface: 635.664	Positive charged surface: 414.846	Negative charged surface: 220.818	Volume: 361.875
Hydrophobic surface: 579.931	Hydrophilic surface: 55.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.