MMsINC Database Search


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MMsINC code: MMs00743922

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-4-14-23-22(26)20(24-21(25)19-8-6-5-7-9-19)15-17-10-12-18(13-11-17)16(2)3/h4-13,15-16H,1,14H2,2-3H3,(H,23,26)(H,24,25)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.894 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.04344	SlogP: 3.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0599229	Sterimol/B1: 2.2519	Sterimol/B2: 3.00345	Sterimol/B3: 4.8693
Sterimol/B4: 10.125	Sterimol/L: 16.757

Surface and Volume Properties
Accessible surface: 653.735	Positive charged surface: 387.579	Negative charged surface: 266.156	Volume: 359.75
Hydrophobic surface: 486.584	Hydrophilic surface: 167.151

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.